Daily Papers

We present MatAtlas, a method for consistent text-guided 3D model texturing. Following recent progress we leverage a large scale text-to-image generation model (e.g., Stable Diffusion) as a prior to texture a 3D model. We carefully design an RGB texturing pipeline that leverages a grid pattern diffusion, driven by depth and edges. By proposing a multi-step texture refinement process, we significantly improve the quality and 3D consistency of the texturing output. To further address the problem of baked-in lighting, we move beyond RGB colors and pursue assigning parametric materials to the assets. Given the high-quality initial RGB texture, we propose a novel material retrieval method capitalized on Large Language Models (LLM), enabling editabiliy and relightability. We evaluate our method on a wide variety of geometries and show that our method significantly outperform prior arts. We also analyze the role of each component through a detailed ablation study.

We introduce the problem of material-aware part grouping in untextured meshes. Many real-world shapes, such as scales of pinecones or windows of buildings, contain repeated structures that share the same material but exhibit geometric variations. When assigning materials to such meshes, these repeated parts often require piece-by-piece manual identification and selection, which is tedious and time-consuming. To address this, we propose Material Magic Wand, a tool that allows artists to select part groups based on their estimated material properties -- when one part is selected, our algorithm automatically retrieves all other parts likely to share the same material. The key component of our approach is a part encoder that generates a material-aware embedding for each 3D part, accounting for both local geometry and global context. We train our model with a supervised contrastive loss that brings embeddings of material-consistent parts closer while separating those of different materials; therefore, part grouping can be achieved by retrieving embeddings that are close to the embedding of the selected part. To benchmark this task, we introduce a curated dataset of 100 shapes with 241 part-level queries. We verify the effectiveness of our method through extensive experiments and demonstrate its practical value in an interactive material assignment application.

We propose ZeST, a method for zero-shot material transfer to an object in the input image given a material exemplar image. ZeST leverages existing diffusion adapters to extract implicit material representation from the exemplar image. This representation is used to transfer the material using pre-trained inpainting diffusion model on the object in the input image using depth estimates as geometry cue and grayscale object shading as illumination cues. The method works on real images without any training resulting a zero-shot approach. Both qualitative and quantitative results on real and synthetic datasets demonstrate that ZeST outputs photorealistic images with transferred materials. We also show the application of ZeST to perform multiple edits and robust material assignment under different illuminations. Project Page: https://ttchengab.github.io/zest

Wireless foundation models learn reusable representations across tasks, configurations, and deployment environments. Their pretraining requires environmental breadth, yet wireless datasets often sample few sites densely. We introduce Channels4World, a scene-centered dataset of 100,000 distinct outdoor RF scenes and a procedural method for generating them. Each scene links a generated environment and RF material assignments to 32 base-station (BS) positions, 16,384 UE positions, and aligned variable-length multipath and ordered interaction records at 3.5 and 7~GHz. The corpus comprises 52.43 billion physical BS-UE pairs, 104.86 billion frequency-specific evaluations, and a 29.14-TB packaged payload. Scene identity aligns geometry, placements, channels, and interactions across frequencies, allowing environmental breadth and within-scene observation density to vary independently. The public release offers predefined subsets at multiple scales and separate access to corpus components. A deterministic 90K/10K scene-level train-test split keeps both frequencies and all scene components together. We characterize morphology, RF materials, and transceiver placement across three generation profiles. Controlled propagation and path-retention analyses show that diffraction materially affects retained-link availability and multipath structure, while the retention policy reduces storage substantially with little loss in represented aggregate power. Under matched training exposure, models trained on broader scene collections perform better on held-out scenes, although an equal-episode control shows that scene count alone cannot explain the gain. By making environmental breadth explicit and controllable, Channels4World supports the development and evaluation of wireless foundation models for generalization across deployment environments.

Film set design plays a pivotal role in cinematic storytelling and shaping the visual atmosphere. However, the traditional process depends on expert-driven manual modeling, which is labor-intensive and time-consuming. To address this issue, we introduce FilmSceneDesigner, an automated scene generation system that emulates professional film set design workflow. Given a natural language description, including scene type, historical period, and style, we design an agent-based chaining framework to generate structured parameters aligned with film set design workflow, guided by prompt strategies that ensure parameter accuracy and coherence. On the other hand, we propose a procedural generation pipeline which executes a series of dedicated functions with the structured parameters for floorplan and structure generation, material assignment, door and window placement, and object retrieval and layout, ultimately constructing a complete film scene from scratch. Moreover, to enhance cinematic realism and asset diversity, we construct SetDepot-Pro, a curated dataset of 6,862 film-specific 3D assets and 733 materials. Experimental results and human evaluations demonstrate that our system produces structurally sound scenes with strong cinematic fidelity, supporting downstream tasks such as virtual previs, construction drawing and mood board creation.

3D part amodal segmentation--decomposing a 3D shape into complete, semantically meaningful parts, even when occluded--is a challenging but crucial task for 3D content creation and understanding. Existing 3D part segmentation methods only identify visible surface patches, limiting their utility. Inspired by 2D amodal segmentation, we introduce this novel task to the 3D domain and propose a practical, two-stage approach, addressing the key challenges of inferring occluded 3D geometry, maintaining global shape consistency, and handling diverse shapes with limited training data. First, we leverage existing 3D part segmentation to obtain initial, incomplete part segments. Second, we introduce HoloPart, a novel diffusion-based model, to complete these segments into full 3D parts. HoloPart utilizes a specialized architecture with local attention to capture fine-grained part geometry and global shape context attention to ensure overall shape consistency. We introduce new benchmarks based on the ABO and PartObjaverse-Tiny datasets and demonstrate that HoloPart significantly outperforms state-of-the-art shape completion methods. By incorporating HoloPart with existing segmentation techniques, we achieve promising results on 3D part amodal segmentation, opening new avenues for applications in geometry editing, animation, and material assignment.

Scene representations using 3D Gaussian primitives have produced excellent results in modeling the appearance of static and dynamic 3D scenes. Many graphics applications, however, demand the ability to manipulate both the appearance and the physical properties of objects. We introduce Feature Splatting, an approach that unifies physics-based dynamic scene synthesis with rich semantics from vision language foundation models that are grounded by natural language. Our first contribution is a way to distill high-quality, object-centric vision-language features into 3D Gaussians, that enables semi-automatic scene decomposition using text queries. Our second contribution is a way to synthesize physics-based dynamics from an otherwise static scene using a particle-based simulator, in which material properties are assigned automatically via text queries. We ablate key techniques used in this pipeline, to illustrate the challenge and opportunities in using feature-carrying 3D Gaussians as a unified format for appearance, geometry, material properties and semantics grounded on natural language. Project website: https://feature-splatting.github.io/

Flexible robotic production requires joint decisions on process progression, material routing, resource assignment, temporary cooperation, and simultaneous execution, since each decision can affect the feasibility of the others. The challenge is greater under decentralized control, where each robot acts from bounded local information while system progress depends on collective decisions, shared resources, material state, and workspace compatibility. These properties closely match cooperative multi-agent decision making under partial observability and resource contention. This paper introduces AssemblyGrid v1, a reproducible benchmark for repeated multi-robot production that combines explicit process progression, decentralized observations, material transfer, temporary multi-robot coalitions, productive concurrency, and geometry-dependent feasibility within one task-level formulation. The benchmark includes Flow, Coalition, and Concurrency workload families, each with three scenario levels. Task success and evaluation measures are defined independently of learning reward and solution method, allowing learning-based and non-learning methods to address the same production problem. AssemblyGrid v1 is evaluated through executable conformance checks, mechanism studies, and algorithmic experiments using a privileged centralized reference, structured decentralized controllers, and MARL methods including IPPO, MAPPO, and QMIX. Results demonstrate productive execution under centralized and decentralized control. The MARL experiments further show that decentralized policies can learn effective production behavior from local observations and actions, supporting AssemblyGrid as a controlled benchmark for studying cooperative decision making in flexible robotic production.

As neural computation is revolutionizing the field of Artificial Intelligence (AI), rethinking the ideal neural hardware is becoming the next frontier. Fast and reliable von Neumann architecture has been the hosting platform for neural computation. Although capable, its separation of memory and computation creates the bottleneck for the energy efficiency of neural computation, contrasting the biological brain. The question remains: how can we efficiently combine memory and computation, while exploiting the physics of the substrate, to build intelligent systems? In this thesis, I explore an alternative way with memristive devices for neural computation, where the unique physical dynamics of the devices are used for inference, learning and routing. Guided by the principles of gradient-based learning, we selected functions that need to be materialized, and analyzed connectomics principles for efficient wiring. Despite non-idealities and noise inherent in analog physics, I will provide hardware evidence of adaptability of local learning to memristive substrates, new material stacks and circuit blocks that aid in solving the credit assignment problem and efficient routing between analog crossbars for scalable architectures.

The advent of artificial intelligence (AI) has enabled a comprehensive exploration of materials for various applications. However, AI models often prioritize frequently encountered materials in the scientific literature, limiting the selection of suitable candidates based on inherent physical and chemical properties. To address this imbalance, we have generated a dataset of 1,494,017 natural language-material paragraphs based on combined OQMD, Materials Project, JARVIS, COD and AFLOW2 databases, which are dominated by ab initio calculations and tend to be much more evenly distributed on the periodic table. The generated text narratives were then polled and scored by both human experts and ChatGPT-4, based on three rubrics: technical accuracy, language and structure, and relevance and depth of content, showing similar scores but with human-scored depth of content being the most lagging. The merger of multi-modality data sources and large language model (LLM) holds immense potential for AI frameworks to help the exploration and discovery of solid-state materials for specific applications.

Physically realistic materials are pivotal in augmenting the realism of 3D assets across various applications and lighting conditions. However, existing 3D assets and generative models often lack authentic material properties. Manual assignment of materials using graphic software is a tedious and time-consuming task. In this paper, we exploit advancements in Multimodal Large Language Models (MLLMs), particularly GPT-4V, to present a novel approach, Make-it-Real: 1) We demonstrate that GPT-4V can effectively recognize and describe materials, allowing the construction of a detailed material library. 2) Utilizing a combination of visual cues and hierarchical text prompts, GPT-4V precisely identifies and aligns materials with the corresponding components of 3D objects. 3) The correctly matched materials are then meticulously applied as reference for the new SVBRDF material generation according to the original diffuse map, significantly enhancing their visual authenticity. Make-it-Real offers a streamlined integration into the 3D content creation workflow, showcasing its utility as an essential tool for developers of 3D assets.

Material selection plays a pivotal role in many industries, from manufacturing to construction. Material selection is usually carried out after several cycles of conceptual design, during which designers iteratively refine the design solution and the intended manufacturing approach. In design research, material selection is typically treated as an optimization problem with a single correct answer. Moreover, it is also often restricted to specific types of objects or design functions, which can make the selection process computationally expensive and time-consuming. In this paper, we introduce MSEval, a novel dataset which is comprised of expert material evaluations across a variety of design briefs and criteria. This data is designed to serve as a benchmark to facilitate the evaluation and modification of machine learning models in the context of material selection for conceptual design.

This lecture presents an overview of the basic concepts and fundamentals of Engineering Materials within the framework of accelerator applications. After a short introduction, main concepts relative to the structure of matter are reviewed, like crystalline structures, defects and dislocations, phase diagrams and transformations. The microscopic description is correlated with physical properties of materials, focusing in metallurgical aspects like deformation and strengthening. Main groups of materials are addressed and described, namely, metals and alloys, ceramics, polymers, composite materials, and advanced materials, where brush-strokes of tangible applications in particle accelerators and detectors are given. Deterioration aspects of materials are also presented, like corrosion in metals and degradation in plastics.

High-throughput data generation methods and machine learning (ML) algorithms have given rise to a new era of computational materials science by learning relationships among composition, structure, and properties and by exploiting such relations for design. However, to build these connections, materials data must be translated into a numerical form, called a representation, that can be processed by a machine learning model. Datasets in materials science vary in format (ranging from images to spectra), size, and fidelity. Predictive models vary in scope and property of interests. Here, we review context-dependent strategies for constructing representations that enable the use of materials as inputs or outputs of machine learning models. Furthermore, we discuss how modern ML techniques can learn representations from data and transfer chemical and physical information between tasks. Finally, we outline high-impact questions that have not been fully resolved and thus, require further investigation.

Material replacement is a common interior-design operation: changing the material of a selected surface while preserving its geometry, surroundings, and illumination. Despite its commercial relevance, no public benchmark isolates this task, and evaluating it is challenging. Reference-based metrics penalize valid outputs in this inherently one-to-many setting, favor the style of the reference generator, and cannot fairly compare editors that receive different forms of guidance. We introduce MatReplace, a reference-free benchmark that evaluates edits along four verifiable dimensions: local material correctness, global lighting harmony, outside preservation, and inside structure. It defines three tracks that vary one conditioning signal at a time: (A) instruction only, (B) instruction plus region mask, and (C) material reference image instead of instruction. Our results reveal a clear divide between naming and visually grounding materials. In Track A, leading closed-source editors achieve exemplar-level material rendering and surpass the exemplar anchor under our primary aggregate. In Track B, masks help only mask-compatible models with weak scene preservation, with task-paired, single-seed effects ranging from +0.137 to -0.090 across aligned model families. In Track C, reference-image conditioning degrades every family under both aggregates, by -0.031 to -0.508; in the worst cases, models repaint the reference image itself and perform worse than returning the input unchanged. Thus, named-material rendering is largely solved by the strongest closed editors on this distribution, but grounding materials from pixels remains an open challenge. Expert ratings validate our ranking (Kendall's tau = 0.68) and align with our aggregates more closely than GT-referenced or CLIP-based baselines.

We introduce MatSynth, a dataset of 4,000+ CC0 ultra-high resolution PBR materials. Materials are crucial components of virtual relightable assets, defining the interaction of light at the surface of geometries. Given their importance, significant research effort was dedicated to their representation, creation and acquisition. However, in the past 6 years, most research in material acquisiton or generation relied either on the same unique dataset, or on company-owned huge library of procedural materials. With this dataset we propose a significantly larger, more diverse, and higher resolution set of materials than previously publicly available. We carefully discuss the data collection process and demonstrate the benefits of this dataset on material acquisition and generation applications. The complete data further contains metadata with each material's origin, license, category, tags, creation method and, when available, descriptions and physical size, as well as 3M+ renderings of the augmented materials, in 1K, under various environment lightings. The MatSynth dataset is released through the project page at: https://www.gvecchio.com/matsynth.

Artificial intelligence is transforming computational materials science, improving the prediction of material properties, and accelerating the discovery of novel materials. Recently, publicly available material data repositories have grown rapidly. This growth encompasses not only more materials, but also a greater variety and quantity of their associated properties. Existing machine learning efforts in materials science focus primarily on single-modality tasks, i.e., relationships between materials and a single physical property, thus not taking advantage of the rich and multimodal set of material properties. Here, we introduce Multimodal Learning for Materials (MultiMat), which enables self-supervised multi-modality training of foundation models for materials. We demonstrate our framework's potential using data from the Materials Project database on multiple axes: (i) MultiMat achieves state-of-the-art performance for challenging material property prediction tasks; (ii) MultiMat enables novel and accurate material discovery via latent space similarity, enabling screening for stable materials with desired properties; and (iii) MultiMat encodes interpretable emergent features that may provide novel scientific insights.

Effectively representing materials as text has the potential to leverage the vast advancements of large language models (LLMs) for discovering new materials. While LLMs have shown remarkable success in various domains, their application to materials science remains underexplored. A fundamental challenge is the lack of understanding of how to best utilize text-based representations for materials modeling. This challenge is further compounded by the absence of a comprehensive benchmark to rigorously evaluate the capabilities and limitations of these text representations in capturing the complexity of material systems. To address this gap, we propose MatText, a suite of benchmarking tools and datasets designed to systematically evaluate the performance of language models in modeling materials. MatText encompasses nine distinct text-based representations for material systems, including several novel representations. Each representation incorporates unique inductive biases that capture relevant information and integrate prior physical knowledge about materials. Additionally, MatText provides essential tools for training and benchmarking the performance of language models in the context of materials science. These tools include standardized dataset splits for each representation, probes for evaluating sensitivity to geometric factors, and tools for seamlessly converting crystal structures into text. Using MatText, we conduct an extensive analysis of the capabilities of language models in modeling materials. Our findings reveal that current language models consistently struggle to capture the geometric information crucial for materials modeling across all representations. Instead, these models tend to leverage local information, which is emphasized in some of our novel representations. Our analysis underscores MatText's ability to reveal shortcomings of text-based methods for materials design.

The ever-increasing number of materials science articles makes it hard to infer chemistry-structure-property relations from published literature. We used natural language processing (NLP) methods to automatically extract material property data from the abstracts of polymer literature. As a component of our pipeline, we trained MaterialsBERT, a language model, using 2.4 million materials science abstracts, which outperforms other baseline models in three out of five named entity recognition datasets when used as the encoder for text. Using this pipeline, we obtained ~300,000 material property records from ~130,000 abstracts in 60 hours. The extracted data was analyzed for a diverse range of applications such as fuel cells, supercapacitors, and polymer solar cells to recover non-trivial insights. The data extracted through our pipeline is made available through a web platform at https://polymerscholar.org which can be used to locate material property data recorded in abstracts conveniently. This work demonstrates the feasibility of an automatic pipeline that starts from published literature and ends with a complete set of extracted material property information.

We present MatSwap, a method to transfer materials to designated surfaces in an image photorealistically. Such a task is non-trivial due to the large entanglement of material appearance, geometry, and lighting in a photograph. In the literature, material editing methods typically rely on either cumbersome text engineering or extensive manual annotations requiring artist knowledge and 3D scene properties that are impractical to obtain. In contrast, we propose to directly learn the relationship between the input material -- as observed on a flat surface -- and its appearance within the scene, without the need for explicit UV mapping. To achieve this, we rely on a custom light- and geometry-aware diffusion model. We fine-tune a large-scale pre-trained text-to-image model for material transfer using our synthetic dataset, preserving its strong priors to ensure effective generalization to real images. As a result, our method seamlessly integrates a desired material into the target location in the photograph while retaining the identity of the scene. We evaluate our method on synthetic and real images and show that it compares favorably to recent work both qualitatively and quantitatively. We will release our code and data upon publication.

Material discovery is a critical research area with profound implications for various industries. In this work, we introduce MatExpert, a novel framework that leverages Large Language Models (LLMs) and contrastive learning to accelerate the discovery and design of new solid-state materials. Inspired by the workflow of human materials design experts, our approach integrates three key stages: retrieval, transition, and generation. First, in the retrieval stage, MatExpert identifies an existing material that closely matches the desired criteria. Second, in the transition stage, MatExpert outlines the necessary modifications to transform this material formulation to meet specific requirements outlined by the initial user query. Third, in the generation state, MatExpert performs detailed computations and structural generation to create new materials based on the provided information. Our experimental results demonstrate that MatExpert outperforms state-of-the-art methods in material generation tasks, achieving superior performance across various metrics including validity, distribution, and stability. As such, MatExpert represents a meaningful advancement in computational material discovery using langauge-based generative models.

In this paper, we present a novel approach to knowledge extraction and retrieval using Natural Language Processing (NLP) techniques for material science. Our goal is to automatically mine structured knowledge from millions of research articles in the field of polycrystalline materials and make it easily accessible to the broader community. The proposed method leverages NLP techniques such as entity recognition and document classification to extract relevant information and build an extensive knowledge base, from a collection of 9.5 Million publications. The resulting knowledge base is integrated into a search engine, which enables users to search for information about specific materials, properties, and experiments with greater precision than traditional search engines like Google. We hope our results can enable material scientists quickly locate desired experimental procedures, compare their differences, and even inspire them to design new experiments. Our website will be available at Github https://github.com/Xianjun-Yang/PcMSP.git soon.

We present EMMa, an Extensible, Multimodal dataset of Amazon product listings that contains rich Material annotations. It contains more than 2.8 million objects, each with image(s), listing text, mass, price, product ratings, and position in Amazon's product-category taxonomy. We also design a comprehensive taxonomy of 182 physical materials (e.g., Plastic rightarrow Thermoplastic rightarrow Acrylic). Objects are annotated with one or more materials from this taxonomy. With the numerous attributes available for each object, we develop a Smart Labeling framework to quickly add new binary labels to all objects with very little manual labeling effort, making the dataset extensible. Each object attribute in our dataset can be included in either the model inputs or outputs, leading to combinatorial possibilities in task configurations. For example, we can train a model to predict the object category from the listing text, or the mass and price from the product listing image. EMMa offers a new benchmark for multi-task learning in computer vision and NLP, and allows practitioners to efficiently add new tasks and object attributes at scale.

We present PDE-Agents, a multi-agent ecosystem that automates the full lifecycle of partial differential equation (PDE) / finite element method (FEM) simulations through natural-language interaction. Three specialist large language model (LLM) agents (Simulation, Analytics, Database) are orchestrated via a LangGraph supervisor, with a local open-source LLM stack (Qwen3-Coder-Next, Llama 4 Scout) on dual NVIDIA RTX PRO 6000 GPUs. The architecture is model-agnostic, validated across two LLM generations. A GraphRAG knowledge base (Neo4j, 768-d vector embeddings) encodes curated material properties, known failure patterns, and prior run lineage. We report seven contributions: (i) a verification and validation (V&V) study confirming second-order spatial convergence (O(h^2)) on the heat-equation solver; (ii) a three-way ablation over 50 tasks with a frozen KG (KG On, KG Off, KG Smart), where KG Smart reaches 100% success and the highest output quality (physics 0.933 vs. 0.853 for KG Off; MPF 0.926 vs. 0.796); (iii) a novel-material experiment with three fictional materials known only to the KG, where KG Smart attains near-perfect material property fidelity (MPF = 1.00) versus 0.34 for the KG-free baseline; (iv) a failure analysis tracing KG On's three failures to budget exhaustion and timeout, establishing warm-start injection as the dominant reliability factor; (v) an adaptive framework selecting the optimal retrieval mode per task; (vi) production metrics from 1,369 runs (97.8% success, 57.6% first-try); and (vii) a 100-task KG growth experiment showing a difficulty-dependent gain, with hard-task MPF improving 8.8% while easy/novel tasks stay at ceiling. All code, models, and evaluation artifacts are released openly. Our findings show that integration pattern, not knowledge content, determines whether GraphRAG augmentation helps or hinders LLM agents.

Accurate material retrieval is critical for creating realistic 3D assets. Existing methods rely on datasets that capture shape-invariant and lighting-varied representations of materials, which are scarce and face challenges due to limited diversity and inadequate real-world generalization. Most current approaches adopt traditional image search techniques. They fall short in capturing the unique properties of material spaces, leading to suboptimal performance in retrieval tasks. Addressing these challenges, we introduce MaRI, a framework designed to bridge the feature space gap between synthetic and real-world materials. MaRI constructs a shared embedding space that harmonizes visual and material attributes through a contrastive learning strategy by jointly training an image and a material encoder, bringing similar materials and images closer while separating dissimilar pairs within the feature space. To support this, we construct a comprehensive dataset comprising high-quality synthetic materials rendered with controlled shape variations and diverse lighting conditions, along with real-world materials processed and standardized using material transfer techniques. Extensive experiments demonstrate the superior performance, accuracy, and generalization capabilities of MaRI across diverse and complex material retrieval tasks, outperforming existing methods.

Materials discovery and design are essential for advancing technology across various industries by enabling the development of application-specific materials. Recent research has leveraged Large Language Models (LLMs) to accelerate this process. We explore the potential of LLMs to generate viable hypotheses that, once validated, can expedite materials discovery. Collaborating with materials science experts, we curated a novel dataset from recent journal publications, featuring real-world goals, constraints, and methods for designing real-world applications. Using this dataset, we test LLM-based agents that generate hypotheses for achieving given goals under specific constraints. To assess the relevance and quality of these hypotheses, we propose a novel scalable evaluation metric that emulates the process a materials scientist would use to evaluate a hypothesis critically. Our curated dataset, proposed method, and evaluation framework aim to advance future research in accelerating materials discovery and design with LLMs.

We explore the ability of GPT-4 to perform ad-hoc schema based information extraction from scientific literature. We assess specifically whether it can, with a basic prompting approach, replicate two existing material science datasets, given the manuscripts from which they were originally manually extracted. We employ materials scientists to perform a detailed manual error analysis to assess where the model struggles to faithfully extract the desired information, and draw on their insights to suggest research directions to address this broadly important task.

Many environmental remediation and energy applications (conversion and storage) for sustainability need design and development of green novel materials. Discovery processes of such novel materials are time taking and cumbersome due to large number of possible combinations and permutations of materials structures. Often theoretical studies based on Density Functional Theory (DFT) and other theories, coupled with Simulations are conducted to narrow down sample space of candidate materials, before conducting laboratory-based synthesis and analytical process. With the emergence of artificial intelligence (AI), AI techniques are being tried in this process too to ease out simulation time and cost. However tremendous values of previously published research from various parts of the world are still left as labor-intensive manual effort and discretion of individual researcher and prone to human omissions. AIMS-EREA is our novel framework to blend best of breed of Material Science theory with power of Generative AI to give best impact and smooth and quickest discovery of material for sustainability. This also helps to eliminate the possibility of production of hazardous residues and bye-products of the reactions. AIMS-EREA uses all available resources -- Predictive and Analytical AI on large collection of chemical databases along with automated intelligent assimilation of deep materials knowledge from previously published research works through Generative AI. We demonstrate use of our own novel framework with an example, how this framework can be successfully applied to achieve desired success in development of thermoelectric material for waste heat conversion.

Recent advances in deep learning inspired neural network-based approaches to computational materials discovery (CMD). A plethora of problems in this field involve finding materials that optimize a target property. Nevertheless, the increasingly popular generative modeling methods are ineffective at boldly exploring attractive regions of the materials space due to their maximum likelihood training. In this work, we offer an alternative CMD technique based on offline model-based optimization (MBO) that fuses direct optimization of a target material property into generation. To that end, we introduce a domain-specific model, dubbed CliqueFlowmer, that incorporates recent advances of clique-based MBO into transformer and flow generation. We validate CliqueFlowmer's optimization abilities and show that materials it produces strongly outperform those provided by generative baselines. To enable employment of CliqueFlowmer in specialized materials optimization problems and support interdisciplinary research, we open-source our code at https://github.com/znowu/CliqueFlowmer.

These notes are loosely based on lectures given at the CERN Winter School on Supergravity, Strings and Gauge theories, February 2009 and at the IPM String School in Tehran, April 2009. I have focused on a few concrete topics and also on addressing questions that have arisen repeatedly. Background condensed matter physics material is included as motivation and easy reference for the high energy physics community. The discussion of holographic techniques progresses from equilibrium, to transport and to superconductivity.

Materials property prediction models are usually evaluated using random splitting of datasets into training and test datasets, which not only leads to over-estimated performance due to inherent redundancy, typically existent in material datasets, but also deviate away from the common practice of materials scientists: they are usually interested in predicting properties for a known subset of related out-of-distribution (OOD) materials rather than a universally distributed samples. Feeding such target material formulas/structures to the machine learning models should improve the prediction performance while most current machine learning (ML) models neglect this information. Here we propose to use domain adaptation (DA) to enhance current ML models for property prediction and evaluate their performance improvements in a set of five realistic application scenarios. Our systematic benchmark studies show that there exist DA models that can significantly improve the OOD test set prediction performance while standard ML models and most of the other DAs cannot improve or even deteriorate the performance. Our benchmark datasets and DA code can be freely accessed at https://github.com/Little-Cheryl/MatDA.

While language models are increasingly utilized in materials science, typical models rely on frequency-centric tokenization methods originally developed for natural language processing. However, these methods frequently produce excessive fragmentation and semantic loss, failing to maintain the structural and semantic integrity of material concepts. To address this issue, we propose MATTER, a novel tokenization approach that integrates material knowledge into tokenization. Based on MatDetector trained on our materials knowledge base and a re-ranking method prioritizing material concepts in token merging, MATTER maintains the structural integrity of identified material concepts and prevents fragmentation during tokenization, ensuring their semantic meaning remains intact. The experimental results demonstrate that MATTER outperforms existing tokenization methods, achieving an average performance gain of 4% and 2% in the generation and classification tasks, respectively. These results underscore the importance of domain knowledge for tokenization strategies in scientific text processing. Our code is available at https://github.com/yerimoh/MATTER

Information extraction and textual comprehension from materials literature are vital for developing an exhaustive knowledge base that enables accelerated materials discovery. Language models have demonstrated their capability to answer domain-specific questions and retrieve information from knowledge bases. However, there are no benchmark datasets in the materials domain that can evaluate the understanding of the key concepts by these language models. In this work, we curate a dataset of 650 challenging questions from the materials domain that require the knowledge and skills of a materials student who has cleared their undergraduate degree. We classify these questions based on their structure and the materials science domain-based subcategories. Further, we evaluate the performance of GPT-3.5 and GPT-4 models on solving these questions via zero-shot and chain of thought prompting. It is observed that GPT-4 gives the best performance (~62% accuracy) as compared to GPT-3.5. Interestingly, in contrast to the general observation, no significant improvement in accuracy is observed with the chain of thought prompting. To evaluate the limitations, we performed an error analysis, which revealed conceptual errors (~64%) as the major contributor compared to computational errors (~36%) towards the reduced performance of LLMs. We hope that the dataset and analysis performed in this work will promote further research in developing better materials science domain-specific LLMs and strategies for information extraction.

Large language models (LLMs) are increasingly applied to materials science questions, including literature comprehension, property prediction, materials discovery and alloy design. At the same time, a wide range of physics-based computational approaches have been developed in which materials properties can be calculated. Here, we propose a benchmark application to evaluate the proficiency of LLMs to answer materials science questions through the generation and safe execution of codes based on such physics-based computational materials science packages. MatTools is built on two complementary components: a materials simulation tool question-answer (QA) benchmark and a real-world tool-usage benchmark. We designed an automated methodology to efficiently collect real-world materials science tool-use examples. The QA benchmark, derived from the pymatgen (Python Materials Genomics) codebase and documentation, comprises 69,225 QA pairs that assess the ability of an LLM to understand materials science tools. The real-world benchmark contains 49 tasks (138 subtasks) requiring the generation of functional Python code for materials property calculations. Our evaluation of diverse LLMs yields three key insights: (1)Generalists outshine specialists;(2)AI knows AI; and (3)Simpler is better. MatTools provides a standardized framework for assessing and improving LLM capabilities for materials science tool applications, facilitating the development of more effective AI systems for materials science and general scientific research.

Materials synthesis is vital for innovations such as energy storage, catalysis, electronics, and biomedical devices. Yet, the process relies heavily on empirical, trial-and-error methods guided by expert intuition. Our work aims to support the materials science community by providing a practical, data-driven resource. We have curated a comprehensive dataset of 17K expert-verified synthesis recipes from open-access literature, which forms the basis of our newly developed benchmark, AlchemyBench. AlchemyBench offers an end-to-end framework that supports research in large language models applied to synthesis prediction. It encompasses key tasks, including raw materials and equipment prediction, synthesis procedure generation, and characterization outcome forecasting. We propose an LLM-as-a-Judge framework that leverages large language models for automated evaluation, demonstrating strong statistical agreement with expert assessments. Overall, our contributions offer a supportive foundation for exploring the capabilities of LLMs in predicting and guiding materials synthesis, ultimately paving the way for more efficient experimental design and accelerated innovation in materials science.

To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it - all while considering the diversity of users' experience levels and usage needs. The recently formulated FAIR principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow_org, a web ecosystem developed to provide FAIR - compliant access to the AFLOW databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow_org goes beyond data-access by providing applications to important features of the AFLOW software, assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW tutorials and materials science education to a global and diverse audiences will also be presented.

This paper presents teaching materials, particularly assignments and ideas for classroom activities, from a new course on large language models (LLMs) taught at Charles University. The assignments include experiments with LLM inference for weather report generation and machine translation. The classroom activities include class quizzes, focused research on downstream tasks and datasets, and an interactive "best paper" session aimed at reading and comprehension of research papers.

The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly generating entirely novel materials given desired property constraints. Despite recent progress, current generative models have low success rate in proposing stable crystals, or can only satisfy a very limited set of property constraints. Here, we present MatterGen, a model that generates stable, diverse inorganic materials across the periodic table and can further be fine-tuned to steer the generation towards a broad range of property constraints. To enable this, we introduce a new diffusion-based generative process that produces crystalline structures by gradually refining atom types, coordinates, and the periodic lattice. We further introduce adapter modules to enable fine-tuning towards any given property constraints with a labeled dataset. Compared to prior generative models, structures produced by MatterGen are more than twice as likely to be novel and stable, and more than 15 times closer to the local energy minimum. After fine-tuning, MatterGen successfully generates stable, novel materials with desired chemistry, symmetry, as well as mechanical, electronic and magnetic properties. Finally, we demonstrate multi-property materials design capabilities by proposing structures that have both high magnetic density and a chemical composition with low supply-chain risk. We believe that the quality of generated materials and the breadth of MatterGen's capabilities represent a major advancement towards creating a universal generative model for materials design.

Materials research advances through accumulated experience - scripts that work, protocols that are trusted, warnings attached to failed calculations or experiments, and judgement that links a new question to an old result. This experience is essential for reproducibility and knowledge transfer, yet it is usually fragmented across notebooks, repositories, job logs and individual memory, and it is rarely portable across artificial-intelligence agents. Here we argue that a lifelong AI partner for materials science can be designed around persistent memory rather than around a particular agent implementation. We introduce a self-evolving memory framework that stores scientific experience as inspectable facts and executable skills, so that observations, failure boundaries, protocols and validation checks can be retrieved, revised and migrated across models. We evaluate the idea in three computational settings that expose different layers of materials-research competence. In 49 real-world materials-tool-use questions comprising 138 executable subtasks, memory nearly doubles GPT-5.2 task success without model-parameter updates. In elemental-solid equation-of-state calculations, memory converts a wavefunction-initialization failure into a pre-execution guardrail, improving outcomes from 22/1/4 to 25/2/0 Correct/Partial/Error and avoiding 92% of repeated errors. In 13 practical material simulation workflows, remembered skills and failure facts halve the aggregate trace burden (tokens) and reduce tool calls by over a factor of two by the third round, while preserving physically meaningful outputs in band-gap, phonon, vacancy and work-function analyses. These results show that agent memory can serve as a durable scientific asset; a portable, self-improving record of materials-research experience that outlives any single model or agent stack.

The emergence of Multimodal Large Language Models (MLLMs) that integrate vision and language modalities has unlocked new potentials for scientific reasoning, outperforming prior benchmarks in both natural language and coding domains. Current materials science evaluation datasets such as MaScQA and SciQA remain largely text-based and fail to capture the visual and research-level analytic complexity required in materials discovery and design. We introduce MatVQA, a scalable benchmark specifically designed to address this gap. Generated via an automated pipeline, MArxivAgent, from recent materials literature, MatVQA features 1325 questions across four critical structure-property-performance (SPP) reasoning tasks. Uniquely, MatVQA employs an iterative process to eliminate textual shortcuts, compelling MLLMs to perform fine-grained, low-level visual analysis of material imagery (e.g., microscopy, diffraction patterns) integrated with multi-step scientific reasoning. Benchmarking 17 open- and closed-source MLLMs on MatVQA reveals substantial gaps in current multimodal reasoning capabilities. MatVQA benchmark data, along with evaluation code, is publicly available in https://anonymous.4open.science/r/matvqa-1E01{https://anonymous.4open.science/r/matvqa-1E01/README.md} to catalyze further research in applying MLLMs to complex materials science problems.

Material and product life cycles are based on complex value chains of technology-specific elements. Resource strategy aspects of essential and strategic raw materials have a direct impact on applications of new functionalized materials or the development of novel products. Thus, an urgent challenge of modern materials science is to obtain information about the supply risk and environmental aspects of resource utilization, especially at an early stage of basic research. Combining the fields of materials science, industrial engineering and resource strategy enables a multidisciplinary research approach to identify specific risks within the value chain, aggregated as the so-called resource criticality. Here, we demonstrate a step-by-step criticality assessment in the sector of basic materials research for multifunctional hexagonal manganite YMnO3, which can be a candidate for future electronic systems. Raw material restrictions can be quantitatively identified, even at such an early stage of materials research, from eleven long-term indicators including our new developed Sector Competition Index. This approach for resource strategy for modern material science integrates two objective targets: reduced supply risk and enhanced environmental sustainability of new functionalized materials, showing drawbacks but also benefits towards a sustainable materials research and development.

Large language models (LLMs) have demonstrated rapid progress across a wide array of domains. Owing to the very large number of parameters and training data in LLMs, these models inherently encompass an expansive and comprehensive materials knowledge database, far exceeding the capabilities of individual researcher. Nonetheless, devising methods to harness the knowledge embedded within LLMs for the design and discovery of novel materials remains a formidable challenge. We introduce a general approach for addressing materials classification problems, which incorporates LLMs, prompt engineering, and deep learning. Utilizing a dataset of metallic glasses as a case study, our methodology achieved an improvement of up to 463% in prediction accuracy compared to conventional classification models. These findings underscore the potential of leveraging textual knowledge generated by LLMs for materials especially in the common situation where datasets are sparse, thereby promoting innovation in materials discovery and design.

Synthesis procedures play a critical role in materials research, as they directly affect material properties. With data-driven approaches increasingly accelerating materials discovery, there is growing interest in extracting synthesis procedures from scientific literature as structured data. However, existing studies often rely on rigid, domain-specific schemas with predefined fields for structuring synthesis procedures or assume that synthesis procedures are linear sequences of operations, which limits their ability to capture the structural complexity of real-world procedures. To address these limitations, we adopt PROV-DM, an international standard for provenance information, which supports flexible, graph-based modeling of procedures. We present MatPROV, a dataset of PROV-DM-compliant synthesis procedures extracted from scientific literature using large language models. MatPROV captures structural complexities and causal relationships among materials, operations, and conditions through visually intuitive directed graphs. This representation enables machine-interpretable synthesis knowledge, opening opportunities for future research such as automated synthesis planning and optimization.

High throughput experimentation tools, machine learning (ML) methods, and open material databases are radically changing the way new materials are discovered. From the experimentally driven approach in the past, we are moving quickly towards the artificial intelligence (AI) driven approach, realizing the 'inverse design' capabilities that allow the discovery of new materials given the desired properties. This review aims to discuss different principles of AI-driven generative models that are applicable for materials discovery, including different materials representations available for this purpose. We will also highlight specific applications of generative models in designing new catalysts, semiconductors, polymers, or crystals while addressing challenges such as data scarcity, computational cost, interpretability, synthesizability, and dataset biases. Emerging approaches to overcome limitations and integrate AI with experimental workflows will be discussed, including multimodal models, physics informed architectures, and closed-loop discovery systems. This review aims to provide insights for researchers aiming to harness AI's transformative potential in accelerating materials discovery for sustainability, healthcare, and energy innovation.

The automatic extraction of materials and related properties from the scientific literature is gaining attention in data-driven materials science (Materials Informatics). In this paper, we discuss Grobid-superconductors, our solution for automatically extracting superconductor material names and respective properties from text. Built as a Grobid module, it combines machine learning and heuristic approaches in a multi-step architecture that supports input data as raw text or PDF documents. Using Grobid-superconductors, we built SuperCon2, a database of 40324 materials and properties records from 37700 papers. The material (or sample) information is represented by name, chemical formula, and material class, and is characterized by shape, doping, substitution variables for components, and substrate as adjoined information. The properties include the Tc superconducting critical temperature and, when available, applied pressure with the Tc measurement method.

In today's world of marketing, it is necessary to have visually appealing content. Visual material has become an essential area of focus for every company as a result of the widespread availability of gadgets for mass communication and extended visual advancements. Similarly, artificial intelligence is also gaining ground and it is proving to be the most revolutionary technological advancement thus far. The integration of visual content with artificial intelligence is the key to acquiring and retaining loyal customers; its absence from the overarching marketing strategy of any production raises a red flag that could ultimately result in a smaller market share for that company.

Materials characterization is fundamental to acquiring materials information, revealing the processing-microstructure-property relationships that guide material design and optimization. While multimodal large language models (MLLMs) have recently shown promise in generative and predictive tasks within materials science, their capacity to understand real-world characterization imaging data remains underexplored. To bridge this gap, we present MatCha, the first benchmark for materials characterization image understanding, comprising 1,500 questions that demand expert-level domain expertise. MatCha encompasses four key stages of materials research comprising 21 distinct tasks, each designed to reflect authentic challenges faced by materials scientists. Our evaluation of state-of-the-art MLLMs on MatCha reveals a significant performance gap compared to human experts. These models exhibit degradation when addressing questions requiring higher-level expertise and sophisticated visual perception. Simple few-shot and chain-of-thought prompting struggle to alleviate these limitations. These findings highlight that existing MLLMs still exhibit limited adaptability to real-world materials characterization scenarios. We hope MatCha will facilitate future research in areas such as new material discovery and autonomous scientific agents. MatCha is available at https://github.com/FreedomIntelligence/MatCha.

Facilitating the application of machine learning to materials science problems will require enhancing the data ecosystem to enable discovery and collection of data from many sources, automated dissemination of new data across the ecosystem, and the connecting of data with materials-specific machine learning models. Here, we present two projects, the Materials Data Facility (MDF) and the Data and Learning Hub for Science (DLHub), that address these needs. We use examples to show how MDF and DLHub capabilities can be leveraged to link data with machine learning models and how users can access those capabilities through web and programmatic interfaces.

As multimodal language models play an increasingly important role in scientific research, materials science offers a critical testbed due to its interdisciplinary, multimodal, and application-driven nature. However, existing materials benchmarks mainly focus on property prediction, knowledge QA, or characterization understanding, leaving the broader reasoning process from materials knowledge to application underexplored. To fill this gap, we present OmniMatBench, a human-calibrated multimodal reasoning benchmark for materials science. OmniMatBench contains 3,171 expert-curated QA and calculation problems across 19 materials-science subfields, spanning fundamental materials knowledge, structural and engineering materials, materials processing and manufacturing, and functional and applied materials. We evaluate 13 open-source and closed-source MLLMs and find that the best model achieves only a 0.372 overall score, revealing a substantial gap in current materials-science reasoning. Further analysis shows strong variation across subfields, fixed reasoning heuristics, uneven materials knowledge, and limited high-level knowledge application under formula-, retrieval-, and code-assisted settings. OmniMatBench provides crucial insights into the capabilities and limitations of current MLLMs and establishes a foundation for reliable AI assistants in materials-science research.

Experimental materials-science labs routinely accumulate synthesis and characterization data across spreadsheets, instrument export files, and ad-hoc folders, with no durable link between a sample's recipe, its measured properties, and whether a similar composition has been reported elsewhere. We present Stage 1 of an open-source data infrastructure closing this loop for a single working alloy-synthesis lab: a relational schema for composition and synthesis records, a strict composition/mass calculator, three empirical alloy-design screening metrics (VEC, atomic-size mismatch, mixing enthalpy) plus a melt/boil-point synthesis-feasibility check, an automated cross-referencing layer against three public materials databases (Materials Project, OQMD, Alexandria) with deduplication and adjustable relevance filtering, and a desktop GUI unifying the workflow behind a single "new entry" action. Built and used by a practicing researcher rather than a software team, we report it as a systems/methodology contribution - the architecture, the concrete engineering failures encountered while building it, and how each was diagnosed and fixed - rather than new materials-science results. We argue the specific defects found - a parser ambiguity that produced silent wrong answers, a partial code edit that broke a dependency chain invisibly, a database-metadata bug traceable to an un-cast numeric type, and a credential-hygiene gap that .gitignore alone did not close - generalize to any small scientific-software project built by a domain expert without formal software-engineering training. Both the system and the lessons from building it are reported here; two follow-on papers cover the validated characterization pipelines (Stage 2) and the retrieval-augmented synthesis advisor and CALPHAD thermodynamics module (Stage 3) built on this foundation.

Scientific text is a promising source of data in materials science, with ongoing research into utilising textual data for materials discovery. In this study, we developed and tested a novel approach to extract material-property relationships from scientific publications using the Question Answering (QA) method. QA performance was evaluated for information extraction of perovskite bandgaps based on a human query. We observed considerable variation in results with five different large language models fine-tuned for the QA task. Best extraction accuracy was achieved with the QA MatBERT and F1-scores improved on the current state-of-the-art. This work demonstrates the QA workflow and paves the way towards further applications. The simplicity, versatility and accuracy of the QA approach all point to its considerable potential for text-driven discoveries in materials research.

Aside from the capability of additive manufacturing (AM) methods in fabricating components with complex geometries, two crucial potentials of this manufacturing process that are worth mentioning are its flexibility in being combined with other production methods as well as use of a variety of materials in a single production platform to make multi-material and composite products. Implementation of multiple materials in integrated structures has been shown to improve the functionality, weight reduction and, by merging the assembly and production into one stage, modify the manufacturing processes. Different approaches towards modification of AM processes aimed to reach multi-material or composite parts are being reviewed in this paper.

Machine learning is the science of credit assignment: finding patterns in observations that predict the consequences of actions and help to improve future performance. Credit assignment is also required for human understanding of how the world works, not only for individuals navigating daily life, but also for academic professionals like historians who interpret the present in light of past events. Here I focus on the history of modern artificial intelligence (AI) which is dominated by artificial neural networks (NNs) and deep learning, both conceptually closer to the old field of cybernetics than to what's been called AI since 1956 (e.g., expert systems and logic programming). A modern history of AI will emphasize breakthroughs outside of the focus of traditional AI text books, in particular, mathematical foundations of today's NNs such as the chain rule (1676), the first NNs (linear regression, circa 1800), and the first working deep learners (1965-). From the perspective of 2022, I provide a timeline of the -- in hindsight -- most important relevant events in the history of NNs, deep learning, AI, computer science, and mathematics in general, crediting those who laid foundations of the field. The text contains numerous hyperlinks to relevant overview sites from my AI Blog. It supplements my previous deep learning survey (2015) which provides hundreds of additional references. Finally, to round it off, I'll put things in a broader historic context spanning the time since the Big Bang until when the universe will be many times older than it is now.

Future HEP experiments present stringent challenges to calorimeter materials in radiation tolerance, time response and project cost. The 2019 report of the DOE Basic Research Needs Study on High Energy Physics Detector Research and Development points out three priority research directions for future calorimetry. Following these research directions letters of interest were submitted to the Snowmass organized by the Division of Particles and Fields of the American Physics Society. This report summarizes materials to be developed in the form of inorganic, liquid (oil- and water-based), and plastic scintillators and wavelength shifters to advance HEP calorimetry to face the challenges in radiation hardness, fast timing, and cost-effectiveness. Some of these materials may also find applications for future HEP time-of-flight system, and beyond HEP in nuclear physics, hard X-ray imaging and medical instruments.

Visual recognition of materials and their states is essential for understanding most aspects of the world, from determining whether food is cooked, metal is rusted, or a chemical reaction has occurred. However, current image recognition methods are limited to specific classes and properties and can't handle the vast number of material states in the world. To address this, we present MatSim: the first dataset and benchmark for computer vision-based recognition of similarities and transitions between materials and textures, focusing on identifying any material under any conditions using one or a few examples. The dataset contains synthetic and natural images. The synthetic images were rendered using giant collections of textures, objects, and environments generated by computer graphics artists. We use mixtures and gradual transitions between materials to allow the system to learn cases with smooth transitions between states (like gradually cooked food). We also render images with materials inside transparent containers to support beverage and chemistry lab use cases. We use this dataset to train a siamese net that identifies the same material in different objects, mixtures, and environments. The descriptor generated by this net can be used to identify the states of materials and their subclasses using a single image. We also present the first few-shot material recognition benchmark with images from a wide range of fields, including the state of foods and drinks, types of grounds, and many other use cases. We show that a net trained on the MatSim synthetic dataset outperforms state-of-the-art models like Clip on the benchmark and also achieves good results on other unsupervised material classification tasks.

The ability to discover new materials with desirable properties is critical for numerous applications from helping mitigate climate change to advances in next generation computing hardware. AI has the potential to accelerate materials discovery and design by more effectively exploring the chemical space compared to other computational methods or by trial-and-error. While substantial progress has been made on AI for materials data, benchmarks, and models, a barrier that has emerged is the lack of publicly available training data and open pre-trained models. To address this, we present a Meta FAIR release of the Open Materials 2024 (OMat24) large-scale open dataset and an accompanying set of pre-trained models. OMat24 contains over 110 million density functional theory (DFT) calculations focused on structural and compositional diversity. Our EquiformerV2 models achieve state-of-the-art performance on the Matbench Discovery leaderboard and are capable of predicting ground-state stability and formation energies to an F1 score above 0.9 and an accuracy of 20 meV/atom, respectively. We explore the impact of model size, auxiliary denoising objectives, and fine-tuning on performance across a range of datasets including OMat24, MPtraj, and Alexandria. The open release of the OMat24 dataset and models enables the research community to build upon our efforts and drive further advancements in AI-assisted materials science.

The materials science literature encodes decades of experimental knowledge in figures, yet this visual record remains locked away and inaccessible to AI at scale. The core difficulty is structural: most scientific figures are compound, with a single caption describing multiple sub-panels simultaneously, making direct image-text pairing unreliable. We present MatMMExtract, an end-to-end open-source pipeline that resolves this by decomposing compound figures into individual sub-panels and generating structured, grounded annotations using a large language model guided by a curated materials science taxonomy. Applied to 14,810 open-access articles, MatMMExtract produces MatSciFig; 391,606 panel-level image-text pairs from 180,571 figures, each annotated with a sub-caption, a two-level visualisation category spanning 19 classes and over 100 subtypes, and a scientific summary. To enable accurate panel localisation, we introduce MaterialScope, a domain-specific detection dataset of 2,811 manually annotated materials science figures, on which a fine-tuned YOLO12-m detector achieves mAP_50 of 0.9227. Among six benchmarked language models, Gemini 3.1 Flash Lite delivers the best cost-quality trade-off for annotation generation, with 82% of outputs rated good and a hallucination rate of 4.8%. A dual-encoder retrieval baseline on MatSciFig achieves a 4.4 times improvement in R@1 over zero-shot CLIP, demonstrating the dataset's immediate utility for vision-language learning. All resources are released openly to the community.

Generating the periodic structure of stable materials is a long-standing challenge for the material design community. This task is difficult because stable materials only exist in a low-dimensional subspace of all possible periodic arrangements of atoms: 1) the coordinates must lie in the local energy minimum defined by quantum mechanics, and 2) global stability also requires the structure to follow the complex, yet specific bonding preferences between different atom types. Existing methods fail to incorporate these factors and often lack proper invariances. We propose a Crystal Diffusion Variational Autoencoder (CDVAE) that captures the physical inductive bias of material stability. By learning from the data distribution of stable materials, the decoder generates materials in a diffusion process that moves atomic coordinates towards a lower energy state and updates atom types to satisfy bonding preferences between neighbors. Our model also explicitly encodes interactions across periodic boundaries and respects permutation, translation, rotation, and periodic invariances. We significantly outperform past methods in three tasks: 1) reconstructing the input structure, 2) generating valid, diverse, and realistic materials, and 3) generating materials that optimize a specific property. We also provide several standard datasets and evaluation metrics for the broader machine learning community.

Materials discovery and design aim to find compositions and structures with desirable properties over highly complex and diverse physical spaces. Traditional solutions, such as high-throughput simulations or machine learning, often rely on complex descriptors, which hinder generalizability and transferability across different material systems. Moreover, These descriptors may inadequately represent macro-scale material properties, which are influenced by structural imperfections and compositional variations in real-world samples, thus limiting their practical applicability. To address these challenges, we propose DARWIN 1.5, the largest open-source large language model tailored for materials science. By leveraging natural language as input, DARWIN eliminates the need for task-specific descriptors and enables a flexible, unified approach to material property prediction and discovery. Our approach integrates 6M material domain papers and 21 experimental datasets from 49,256 materials across modalities while enabling cross-task knowledge transfer. The enhanced model achieves up to 59.1% improvement in prediction accuracy over the base LLaMA-7B architecture and outperforms SOTA machine learning approaches across 8 materials design tasks. These results establish LLMs as a promising foundation for developing versatile and scalable models in materials science.

Discovering new materials is essential to solve challenges in climate change, sustainability and healthcare. A typical task in materials discovery is to search for a material in a database which maximises the value of a function. That function is often expensive to evaluate, and can rely upon a simulation or an experiment. Here, we introduce SyMDis, a sample efficient optimisation method based on symbolic learning, that discovers near-optimal materials in a large database. SyMDis performs comparably to a state-of-the-art optimiser, whilst learning interpretable rules to aid physical and chemical verification. Furthermore, the rules learned by SyMDis generalise to unseen datasets and return high performing candidates in a zero-shot evaluation, which is difficult to achieve with other approaches.

We propose an instruction-based process for trustworthy data curation in materials science (MatSci-Instruct), which we then apply to finetune a LLaMa-based language model targeted for materials science (HoneyBee). MatSci-Instruct helps alleviate the scarcity of relevant, high-quality materials science textual data available in the open literature, and HoneyBee is the first billion-parameter language model specialized to materials science. In MatSci-Instruct we improve the trustworthiness of generated data by prompting multiple commercially available large language models for generation with an Instructor module (e.g. Chat-GPT) and verification from an independent Verifier module (e.g. Claude). Using MatSci-Instruct, we construct a dataset of multiple tasks and measure the quality of our dataset along multiple dimensions, including accuracy against known facts, relevance to materials science, as well as completeness and reasonableness of the data. Moreover, we iteratively generate more targeted instructions and instruction-data in a finetuning-evaluation-feedback loop leading to progressively better performance for our finetuned HoneyBee models. Our evaluation on the MatSci-NLP benchmark shows HoneyBee's outperformance of existing language models on materials science tasks and iterative improvement in successive stages of instruction-data refinement. We study the quality of HoneyBee's language modeling through automatic evaluation and analyze case studies to further understand the model's capabilities and limitations. Our code and relevant datasets are publicly available at https://github.com/BangLab-UdeM-Mila/NLP4MatSci-HoneyBee.

Autoresearch offers a flexible paradigm for automating scientific tasks, in which an AI agent proposes, implements, evaluates, and refines candidate solutions against a quantitative objective. Here, we use composition-based materials-property prediction to test whether such agents can perform a task beyond model selection and hyperparameter optimization: the design of input descriptors. We introduce Automat, an autoresearch framework where a coding agent based on a large language model generates composition-only descriptors for chemical compounds and evaluates them using a random forest workflow. The agent is restricted to information derivable from chemical formulas and iteratively proposes, implements, and tests chemically motivated descriptor strategies. We apply Automat, with OpenAI Codex using GPT-5.5 as the coding agent, to the prediction of experimental band gaps in inorganic materials and Curie temperatures in ferromagnetic compounds. In both tasks, Automat improves over fractional-composition, Magpie, and combined fractional-composition/Magpie baselines, while producing descriptor families that are chemically interpretable. These results provide a demonstration that autoresearch agents can generate competitive, task-specific materials descriptors without manual feature engineering during the run. They also reveal current limitations, including descriptor redundancy, sensitivity to greedy feature expansion, and the need for explicit complexity control, descriptor pruning, and more sophisticated search strategies.

Sycophancy in LLMs is documented across 70+ papers, but expert agreement on construct boundaries remains low (ICC=.184; Ye et al., 2026). The construct fragments because behavioral classification depends on which surface form is privileged. We adopt a materials-science framing: conversation as test specimen under load, LLM-model as material charge, pushback as progressive load, stance-flip as material failure. We characterize this failure across three loading cases (debate n=1000; false-presuppositions n=3400; ethical-setting n=3400; 10-17 material charges per case; 7800 specimens total) using 14 turn-level axis-measurements spanning velocity, damage accumulation, frame-drift, brittleness, and direction stability, plus three speaker-resolved axes from an independent pipeline. The measurements are Hooke-coupled (σ= E cdot varepsilon analog) and reproduce across loading cases with effects up to |r_{rb}| = 0.35 on debate; the sign structure adds a second pattern: the ethical-setting case inverts the velocity and accumulation blocks. Variance composition partitions into two profiles: debate is charge-dominated (brittle-fracture-like: the material grade decides), false-presuppositions and ethical-setting are topic-dominated (creep-like: the load decides); the ratios (2.03 vs 0.13/0.17) are estimator-dependent, for debate even in direction. Cross-judge reliability (GPT-4o vs Haiku 4.5) shows debate scoring is judge-robust (Cohen's κ= 0.88) while false-presupposition scoring is judge-sensitive (κ= 0.36) -- a caveat single-judge benchmarks must report. This is the methodological move Ye et al.'s diagnosis calls for: a multi-axis characterization that does not depend on which surface form of the construct one privileges.

Selection is a core operation in interactive image editing. To be practical, a user should be able to specify and disambiguate the desired selection region through either text or click-based interactions, and the system should support selecting not only objects but also other criteria, such as materials. Material-based selection is valuable for tasks like re-texturing surfaces or editing instances of a specific material. However, existing vision-language-model (VLM) based selection methods are object-centric and typically support a single interaction modality, limiting their applicability. In this work, we thus present Mask Any Object And Material (MAOAM), a unified selection framework that enables precise object and material-level selection across both text- and click-based interactions. MAOAM leverages a VLM with a segmentation head to produce pixel-accurate masks from user prompts: the VLM interprets the user's selection intent (object or material-level) and encodes visual entities, attributes, and spatial relations, while the segmentation head decodes the output token into a mask. A key challenge is the lack of material selection datasets with text annotations. We propose a scalable data generation pipeline: we collect real and synthetic images with material masks, and leverage VLMs to generate material descriptions with rich visual-semantics. We train MAOAM with a multi-task objective over click and text-based selection, along with an auxiliary VQA task derived from the material descriptions to facilitate deeper material understanding. Despite being trained with uni-modal prompts, our model exhibits an emergent improvement in selection when combining text and clicks at inference, enabling flexible image editing workflows. Experiments demonstrate accurate and coherent selections across diverse objects, materials, and interaction scenarios, highlighting robustness in practice.

Material discovery is a critical area of research with the potential to revolutionize various fields, including carbon capture, renewable energy, and electronics. However, the immense scale of the chemical space makes it challenging to explore all possible materials experimentally. In this paper, we introduce FlowLLM, a novel generative model that combines large language models (LLMs) and Riemannian flow matching (RFM) to design novel crystalline materials. FlowLLM first fine-tunes an LLM to learn an effective base distribution of meta-stable crystals in a text representation. After converting to a graph representation, the RFM model takes samples from the LLM and iteratively refines the coordinates and lattice parameters. Our approach significantly outperforms state-of-the-art methods, increasing the generation rate of stable materials by over three times and increasing the rate for stable, unique, and novel crystals by sim50% - a huge improvement on a difficult problem. Additionally, the crystals generated by FlowLLM are much closer to their relaxed state when compared with another leading model, significantly reducing post-hoc computational cost.

Theoretical predictions of novel materials rely on a variety of techniques, from data-mining-based ion substitution methods to fully de novo generative models. Each approach imposes specific constraints and encounters unique challenges when extrapolating beyond the distribution of known materials to discover new ones. The foremost goal of materials generation is to produce stable, unique, and novel (S.U.N.) structures. Predicted structures that meet these criteria, however, typically result from novel chemical compositions mapped onto known structural prototypes or frameworks. We leverage this heuristic insight to present a new generative paradigm for the de novo prediction of inorganic crystalline materials constrained by their structural framework---i.e., the unit cell shapes and respective particle positions. Our method, termed OMatG-FC (Open Materials Framework-Conditional Generation), learns via a combination of discrete flow matching on the atomic species and stochastic interpolants for the volume scaling of the unit cell lattice, while fixing in-place the fractional coordinates and the unit-volume lattice vectors, dramatically reducing the dimensionality of the problem compared to unconstrained (framework-free) generation. Our method is more flexible than existing prototype-constrained methods, demonstrating capability for discovery of unseen, stable prototypes derived from known structural frameworks. We also investigate the number of unique frameworks in the MP-20 dataset, demonstrating the propensity of duplicate frameworks within the dataset and providing a framework-split version. We benchmark the performance of our model using the LeMat-GenBench suite using three ML interatomic potentials and achieve state-of-the-art S.U.N. rate below the convex hull, eschewing the need to learn atomic packings for materials discovery.

Advancements in machine learning and artificial intelligence are transforming materials discovery. Yet, the availability of structured experimental data remains a bottleneck. The vast corpus of scientific literature presents a valuable and rich resource of such data. However, manual dataset creation from these resources is challenging due to issues in maintaining quality and consistency, scalability limitations, and the risk of human error and bias. Therefore, in this work, we develop a chemist AI agent, powered by large language models (LLMs), to overcome these challenges by autonomously creating structured datasets from natural language text, ranging from sentences and paragraphs to extensive scientific research articles. Our chemist AI agent, Eunomia, can plan and execute actions by leveraging the existing knowledge from decades of scientific research articles, scientists, the Internet and other tools altogether. We benchmark the performance of our approach in three different information extraction tasks with various levels of complexity, including solid-state impurity doping, metal-organic framework (MOF) chemical formula, and property relations. Our results demonstrate that our zero-shot agent, with the appropriate tools, is capable of attaining performance that is either superior or comparable to the state-of-the-art fine-tuned materials information extraction methods. This approach simplifies compilation of machine learning-ready datasets for various materials discovery applications, and significantly ease the accessibility of advanced natural language processing tools for novice users in natural language. The methodology in this work is developed as an open-source software on https://github.com/AI4ChemS/Eunomia.

Accurate and comprehensive material databases extracted from research papers are critical for materials science and engineering but require significant human effort to develop. In this paper we present a simple method of extracting materials data from full texts of research papers suitable for quickly developing modest-sized databases. The method requires minimal to no coding, prior knowledge about the extracted property, or model training, and provides high recall and almost perfect precision in the resultant database. The method is fully automated except for one human-assisted step, which typically requires just a few hours of human labor. The method builds on top of natural language processing and large general language models but can work with almost any such model. The language models GPT-3/3.5, bart and DeBERTaV3 are evaluated here for comparison. We provide a detailed detailed analysis of the methods performance in extracting bulk modulus data, obtaining up to 90% precision at 96% recall, depending on the amount of human effort involved. We then demonstrate the methods broader effectiveness by developing a database of critical cooling rates for metallic glasses.

This paper aims to generate materials for 3D meshes from text descriptions. Unlike existing methods that synthesize texture maps, we propose to generate segment-wise procedural material graphs as the appearance representation, which supports high-quality rendering and provides substantial flexibility in editing. Instead of relying on extensive paired data, i.e., 3D meshes with material graphs and corresponding text descriptions, to train a material graph generative model, we propose to leverage the pre-trained 2D diffusion model as a bridge to connect the text and material graphs. Specifically, our approach decomposes a shape into a set of segments and designs a segment-controlled diffusion model to synthesize 2D images that are aligned with mesh parts. Based on generated images, we initialize parameters of material graphs and fine-tune them through the differentiable rendering module to produce materials in accordance with the textual description. Extensive experiments demonstrate the superior performance of our framework in photorealism, resolution, and editability over existing methods. Project page: https://zhanghe3z.github.io/MaPa/

The advent of material databases provides an unprecedented opportunity to uncover predictive descriptors for emergent material properties from vast data space. However, common reliance on high-throughput ab initio data necessarily inherits limitations of such data: mismatch with experiments. On the other hand, experimental decisions are often guided by an expert's intuition honed from experiences that are rarely articulated. We propose using machine learning to "bottle" such operational intuition into quantifiable descriptors using expertly curated measurement-based data. We introduce "Materials Expert-Artificial Intelligence" (ME-AI) to encapsulate and articulate this human intuition. As a first step towards such a program, we focus on the topological semimetal (TSM) among square-net materials as the property inspired by the expert-identified descriptor based on structural information: the tolerance factor. We start by curating a dataset encompassing 12 primary features of 879 square-net materials, using experimental data whenever possible. We then use Dirichlet-based Gaussian process regression using a specialized kernel to reveal composite descriptors for square-net topological semimetals. The ME-AI learned descriptors independently reproduce expert intuition and expand upon it. Specifically, new descriptors point to hypervalency as a critical chemical feature predicting TSM within square-net compounds. Our success with a carefully defined problem points to the "machine bottling human insight" approach as promising for machine learning-aided material discovery.

Vector embeddings derived from large language models (LLMs) show promise in capturing latent information from the literature. Interestingly, these can be integrated into material embeddings, potentially useful for data-driven predictions of materials properties. We investigate the extent to which LLM-derived vectors capture the desired information and their potential to provide insights into material properties without additional training. Our findings indicate that, although LLMs can be used to generate representations reflecting certain property information, extracting the embeddings requires identifying the optimal contextual clues and appropriate comparators. Despite this restriction, it appears that LLMs still have the potential to be useful in generating meaningful materials-science representations.

An overwhelmingly large amount of knowledge in the materials domain is generated and stored as text published in peer-reviewed scientific literature. Recent developments in natural language processing, such as bidirectional encoder representations from transformers (BERT) models, provide promising tools to extract information from these texts. However, direct application of these models in the materials domain may yield suboptimal results as the models themselves may not be trained on notations and jargon that are specific to the domain. Here, we present a materials-aware language model, namely, MatSciBERT, which is trained on a large corpus of scientific literature published in the materials domain. We further evaluate the performance of MatSciBERT on three downstream tasks, namely, abstract classification, named entity recognition, and relation extraction, on different materials datasets. We show that MatSciBERT outperforms SciBERT, a language model trained on science corpus, on all the tasks. Further, we discuss some of the applications of MatSciBERT in the materials domain for extracting information, which can, in turn, contribute to materials discovery or optimization. Finally, to make the work accessible to the larger materials community, we make the pretrained and finetuned weights and the models of MatSciBERT freely accessible.

The convergence of artificial intelligence and materials science presents a transformative opportunity, but achieving true acceleration in discovery requires moving beyond task-isolated, fine-tuned models toward agentic systems that plan, act, and learn across the full discovery loop. This survey advances a unique pipeline-centric view that spans from corpus curation and pretraining, through domain adaptation and instruction tuning, to goal-conditioned agents interfacing with simulation and experimental platforms. Unlike prior reviews, we treat the entire process as an end-to-end system to be optimized for tangible discovery outcomes rather than proxy benchmarks. This perspective allows us to trace how upstream design choices-such as data curation and training objectives-can be aligned with downstream experimental success through effective credit assignment. To bridge communities and establish a shared frame of reference, we first present an integrated lens that aligns terminology, evaluation, and workflow stages across AI and materials science. We then analyze the field through two focused lenses: From the AI perspective, the survey details LLM strengths in pattern recognition, predictive analytics, and natural language processing for literature mining, materials characterization, and property prediction; from the materials science perspective, it highlights applications in materials design, process optimization, and the acceleration of computational workflows via integration with external tools (e.g., DFT, robotic labs). Finally, we contrast passive, reactive approaches with agentic design, cataloging current contributions while motivating systems that pursue long-horizon goals with autonomy, memory, and tool use. This survey charts a practical roadmap towards autonomous, safety-aware LLM agents aimed at discovering novel and useful materials.

Vastextures is a vast repository of 500,000 textures and PBR materials extracted from real-world images using an unsupervised process. The extracted materials and textures are extremely diverse and cover a vast range of real-world patterns, but at the same time less refined compared to existing repositories. The repository is composed of 2D textures cropped from natural images and SVBRDF/PBR materials generated from these textures. Textures and PBR materials are essential for CGI. Existing materials repositories focus on games, animation, and arts, that demand a limited amount of high-quality assets. However, virtual worlds and synthetic data are becoming increasingly important for training A.I systems for computer vision. This application demands a huge amount of diverse assets but at the same time less affected by noisy and unrefined assets. Vastexture aims to address this need by creating a free, huge, and diverse assets repository that covers as many real-world materials as possible. The materials are automatically extracted from natural images in two steps: 1) Automatically scanning a giant amount of images to identify and crop regions with uniform textures. This is done by splitting the image into a grid of cells and identifying regions in which all of the cells share a similar statistical distribution. 2) Extracting the properties of the PBR material from the cropped texture. This is done by randomly guessing every correlation between the properties of the texture image and the properties of the PBR material. The resulting PBR materials exhibit a vast amount of real-world patterns as well as unexpected emergent properties. Neutral nets trained on this repository outperformed nets trained using handcrafted assets.

Technologies that function at room temperature often require magnets with a high Curie temperature, T_C, and can be improved with better materials. Discovering magnetic materials with a substantial T_C is challenging because of the large number of candidates and the cost of fabricating and testing them. Using the two largest known data sets of experimental Curie temperatures, we develop machine-learning models to make rapid T_C predictions solely based on the chemical composition of a material. We train a random forest model and a k-NN one and predict on an initial dataset of over 2,500 materials and then validate the model on a new dataset containing over 3,000 entries. The accuracy is compared for multiple compounds' representations ("descriptors") and regression approaches. A random forest model provides the most accurate predictions and is not improved by dimensionality reduction or by using more complex descriptors based on atomic properties. A random forest model trained on a combination of both datasets shows that cobalt-rich and iron-rich materials have the highest Curie temperatures for all binary and ternary compounds. An analysis of the model reveals systematic error that causes the model to over-predict low-T_C materials and under-predict high-T_C materials. For exhaustive searches to find new high-T_C materials, analysis of the learning rate suggests either that much more data is needed or that more efficient descriptors are necessary.

Inverse materials design is a long-standing goal of computational materials discovery. Generative models for crystalline materials are typically trained to match the distribution of a structure database, while nothing in their training objective points them at specific design goals such as targeted properties. We use group-relative policy optimization (GRPO) to align a generative model based on stochastic interpolants and discrete flow matching with general black-box reward functions through reinforcement learning. Atom types are generated by a discrete flow and the policy gradient of our generalization of GRPO directly acts on the likelihoods of the atom-type transitions, which differentiates our work from previous reinforcement-learning approaches for diffusion and flow-based generative models of crystalline materials. We introduce a reward function that raises the yield of metastable, unique and novel structures (mSUN) from 13.4% for the pretrained model to 45.5% for the reinforced model, as evaluated by a community benchmark. Our reward also improves the performance of a reinforcement learning framework for crystalline materials based on latent denoising diffusion models. At the same time, we find that directly reinforcing atom-type transition likelihoods enables reward exploitation that has to be prevented with explicit guards. The same analysis also exposes a gap in the community metric. Single-element structures in distinct packings are counted as metastable, unique and novel materials and inflate mSUN without yielding any new compounds. A stability claim is only as good as its reference hull. We report every result split by the number of reference phases behind it and argue that benchmarks should do the same.

Deep learning methods for material property prediction have been widely explored to advance materials discovery. However, the prevailing pre-train then fine-tune paradigm often fails to address the inherent diversity and disparity of material tasks. To overcome these challenges, we introduce MoMa, a Modular framework for Materials that first trains specialized modules across a wide range of tasks and then adaptively composes synergistic modules tailored to each downstream scenario. Evaluation across 17 datasets demonstrates the superiority of MoMa, with a substantial 14% average improvement over the strongest baseline. Few-shot and continual learning experiments further highlight MoMa's potential for real-world applications. Pioneering a new paradigm of modular material learning, MoMa will be open-sourced to foster broader community collaboration.

Crystalline materials are a fundamental component in next-generation technologies, yet modeling their distribution presents unique computational challenges. Of the plausible arrangements of atoms in a periodic lattice only a vanishingly small percentage are thermodynamically stable, which is a key indicator of the materials that can be experimentally realized. Two fundamental tasks in this area are to (a) predict the stable crystal structure of a known composition of elements and (b) propose novel compositions along with their stable structures. We present FlowMM, a pair of generative models that achieve state-of-the-art performance on both tasks while being more efficient and more flexible than competing methods. We generalize Riemannian Flow Matching to suit the symmetries inherent to crystals: translation, rotation, permutation, and periodic boundary conditions. Our framework enables the freedom to choose the flow base distributions, drastically simplifying the problem of learning crystal structures compared with diffusion models. In addition to standard benchmarks, we validate FlowMM's generated structures with quantum chemistry calculations, demonstrating that it is about 3x more efficient, in terms of integration steps, at finding stable materials compared to previous open methods.

Self-supervised neural language models have recently achieved unprecedented success, from natural language processing to learning the languages of biological sequences and organic molecules. These models have demonstrated superior performance in the generation, structure classification, and functional predictions for proteins and molecules with learned representations. However, most of the masking-based pre-trained language models are not designed for generative design, and their black-box nature makes it difficult to interpret their design logic. Here we propose BLMM Crystal Transformer, a neural network based probabilistic generative model for generative and tinkering design of inorganic materials. Our model is built on the blank filling language model for text generation and has demonstrated unique advantages in learning the "materials grammars" together with high-quality generation, interpretability, and data efficiency. It can generate chemically valid materials compositions with as high as 89.7\% charge neutrality and 84.8\% balanced electronegativity, which are more than 4 and 8 times higher compared to a pseudo random sampling baseline. The probabilistic generation process of BLMM allows it to recommend tinkering operations based on learned materials chemistry and makes it useful for materials doping. Combined with the TCSP crysal structure prediction algorithm, We have applied our model to discover a set of new materials as validated using DFT calculations. Our work thus brings the unsupervised transformer language models based generative artificial intelligence to inorganic materials. A user-friendly web app has been developed for computational materials doping and can be accessed freely at www.materialsatlas.org/blmtinker.

As the number of novel data-driven approaches to material science continues to grow, it is crucial to perform consistent quality, reliability and applicability assessments of model performance. In this paper, we benchmark the Materials Optimal Descriptor Network (MODNet) method and architecture against the recently released MatBench v0.1, a curated test suite of materials datasets. MODNet is shown to outperform current leaders on 6 of the 13 tasks, whilst closely matching the current leaders on a further 2 tasks; MODNet performs particularly well when the number of samples is below 10,000. Attention is paid to two topics of concern when benchmarking models. First, we encourage the reporting of a more diverse set of metrics as it leads to a more comprehensive and holistic comparison of model performance. Second, an equally important task is the uncertainty assessment of a model towards a target domain. Significant variations in validation errors can be observed, depending on the imbalance and bias in the training set (i.e., similarity between training and application space). By using an ensemble MODNet model, confidence intervals can be built and the uncertainty on individual predictions can be quantified. Imbalance and bias issues are often overlooked, and yet are important for successful real-world applications of machine learning in materials science and condensed matter.

We present MatSci-NLP, a natural language benchmark for evaluating the performance of natural language processing (NLP) models on materials science text. We construct the benchmark from publicly available materials science text data to encompass seven different NLP tasks, including conventional NLP tasks like named entity recognition and relation classification, as well as NLP tasks specific to materials science, such as synthesis action retrieval which relates to creating synthesis procedures for materials. We study various BERT-based models pretrained on different scientific text corpora on MatSci-NLP to understand the impact of pretraining strategies on understanding materials science text. Given the scarcity of high-quality annotated data in the materials science domain, we perform our fine-tuning experiments with limited training data to encourage the generalize across MatSci-NLP tasks. Our experiments in this low-resource training setting show that language models pretrained on scientific text outperform BERT trained on general text. MatBERT, a model pretrained specifically on materials science journals, generally performs best for most tasks. Moreover, we propose a unified text-to-schema for multitask learning on \benchmark and compare its performance with traditional fine-tuning methods. In our analysis of different training methods, we find that our proposed text-to-schema methods inspired by question-answering consistently outperform single and multitask NLP fine-tuning methods. The code and datasets are publicly available at https://github.com/BangLab-UdeM-Mila/NLP4MatSci-ACL23.

Lack of rigorous reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experimental and theoretical approaches that require careful benchmarking. Leaderboard efforts have been developed previously to mitigate these issues. However, a comprehensive comparison and benchmarking on an integrated platform with multiple data modalities with both perfect and defect materials data is still lacking. This work introduces JARVIS-Leaderboard, an open-source and community-driven platform that facilitates benchmarking and enhances reproducibility. The platform allows users to set up benchmarks with custom tasks and enables contributions in the form of dataset, code, and meta-data submissions. We cover the following materials design categories: Artificial Intelligence (AI), Electronic Structure (ES), Force-fields (FF), Quantum Computation (QC) and Experiments (EXP). For AI, we cover several types of input data, including atomic structures, atomistic images, spectra, and text. For ES, we consider multiple ES approaches, software packages, pseudopotentials, materials, and properties, comparing results to experiment. For FF, we compare multiple approaches for material property predictions. For QC, we benchmark Hamiltonian simulations using various quantum algorithms and circuits. Finally, for experiments, we use the inter-laboratory approach to establish benchmarks. There are 1281 contributions to 274 benchmarks using 152 methods with more than 8 million data-points, and the leaderboard is continuously expanding. The JARVIS-Leaderboard is available at the website: https://pages.nist.gov/jarvis_leaderboard

Presented is a successful two week lab involving real sky observations of the Moon in which students make telescopic observations and analyze their own images. Originally developed around the 35 mm film camera as a common household object adapted for astronomical work, the lab transitioned to use the webcam as film photography evolved into an obscure specialty technology and increasing numbers of students had little familiarity with it. The printed circuit board with the CCD is harvested from a retail webcam and affixed to a tube to mount on a telescope in place of an eyepiece. Image frames are compiled to form a lunar mosaic and crater sizes are measured. Students also work through the logistical steps of telescope time assignment and scheduling, keeping to schedule and working with uncertainties of weather, in ways paralleling research observations. Because there is no need for a campus observatory, this lab can be replicated at a wide variety of institutions.

Predicting how deformable objects evolve under robotic manipulation is a longstanding challenge. Existing approaches typically rely on per-object optimization to fit material parameters, which can be slow and cannot generalize, while end-to-end learned alternatives extrapolate poorly and often violate basic physical structure. We present PhysCoRe, a physics-corrected residual world model that couples a differentiable Material Point Method (MPM) simulator with two feed-forward neural networks. A material refinement module, Material from Motion (MfM), infers per-particle elasticity from visual observations, grounding the simulator in object-specific physics. A residual correction module, Residual from Dynamics (RfD), learns the discrepancy and predicts corrections to the simulator's internal dynamics, absorbing systematic biases that the analytical model cannot capture. This design also supports online material identification on novel objects. MfM adapts from limited interactions, and its predictive uncertainty steers further exploration toward the regions where its estimate is least confident. Experiments on real deformable-object manipulation sequences show that PhysCoRe outperforms state-of-the-art baselines in prediction accuracy, and that its predicted confidence forms a reliable distribution across the object's geometry, providing a natural signal for future confidence-guided exploration.

Computational synthesis planning approaches have achieved recent success in organic chemistry, where tabulated synthesis procedures are readily available for supervised learning. The syntheses of inorganic materials, however, exist primarily as natural language narratives contained within scientific journal articles. This synthesis information must first be extracted from the text in order to enable analogous synthesis planning methods for inorganic materials. In this work, we present a system for automatically extracting structured representations of synthesis procedures from the texts of materials science journal articles that describe explicit, experimental syntheses of inorganic compounds. We define the structured representation as a set of linked events made up of extracted scientific entities and evaluate two unsupervised approaches for extracting these structures on expert-annotated articles: a strong heuristic baseline and a generative model of procedural text. We also evaluate a variety of supervised models for extracting scientific entities. Our results provide insight into the nature of the data and directions for further work in this exciting new area of research.

We present a deep learning-based method for propagating spatially-varying visual material attributes (e.g. texture maps or image stylizations) to larger samples of the same or similar materials. For training, we leverage images of the material taken under multiple illuminations and a dedicated data augmentation policy, making the transfer robust to novel illumination conditions and affine deformations. Our model relies on a supervised image-to-image translation framework and is agnostic to the transferred domain; we showcase a semantic segmentation, a normal map, and a stylization. Following an image analogies approach, the method only requires the training data to contain the same visual structures as the input guidance. Our approach works at interactive rates, making it suitable for material edit applications. We thoroughly evaluate our learning methodology in a controlled setup providing quantitative measures of performance. Last, we demonstrate that training the model on a single material is enough to generalize to materials of the same type without the need for massive datasets.

We introduce a novel dataset designed to benchmark the physical and spatial reasoning capabilities of Large Language Models (LLM) based on topology optimization, a method for computing optimal material distributions within a design space under prescribed loads and supports. In this dataset, LLMs are provided with conditions such as 2D boundary, applied forces and supports, and must reason about the resulting optimal material distribution. The dataset includes a variety of tasks, ranging from filling in masked regions within partial structures to predicting complete material distributions. Solving these tasks requires understanding the flow of forces and the required material distribution under given constraints, without access to simulation tools or explicit physical models, challenging models to reason about structural stability and spatial organization. Our dataset targets the evaluation of spatial and physical reasoning abilities in 2D settings, offering a complementary perspective to traditional language and logic benchmarks.

Developing accurate, transferable and computationally inexpensive machine learning models can rapidly accelerate the discovery and development of new materials. Some of the major challenges involved in developing such models are, (i) limited availability of materials data as compared to other fields, (ii) lack of universal descriptor of materials to predict its various properties. The limited availability of materials data can be addressed through transfer learning, while the generic representation was recently addressed by Xie and Grossman [1], where they developed a crystal graph convolutional neural network (CGCNN) that provides a unified representation of crystals. In this work, we develop a new model (MT-CGCNN) by integrating CGCNN with transfer learning based on multi-task (MT) learning. We demonstrate the effectiveness of MT-CGCNN by simultaneous prediction of various material properties such as Formation Energy, Band Gap and Fermi Energy for a wide range of inorganic crystals (46774 materials). MT-CGCNN is able to reduce the test error when employed on correlated properties by upto 8%. The model prediction has lower test error compared to CGCNN, even when the training data is reduced by 10%. We also demonstrate our model's better performance through prediction of end user scenario related to metal/non-metal classification. These results encourage further development of machine learning approaches which leverage multi-task learning to address the aforementioned challenges in the discovery of new materials. We make MT-CGCNN's source code available to encourage reproducible research.

Material reconstruction from a photograph is a key component of 3D content creation democratization. We propose to formulate this ill-posed problem as a controlled synthesis one, leveraging the recent progress in generative deep networks. We present ControlMat, a method which, given a single photograph with uncontrolled illumination as input, conditions a diffusion model to generate plausible, tileable, high-resolution physically-based digital materials. We carefully analyze the behavior of diffusion models for multi-channel outputs, adapt the sampling process to fuse multi-scale information and introduce rolled diffusion to enable both tileability and patched diffusion for high-resolution outputs. Our generative approach further permits exploration of a variety of materials which could correspond to the input image, mitigating the unknown lighting conditions. We show that our approach outperforms recent inference and latent-space-optimization methods, and carefully validate our diffusion process design choices. Supplemental materials and additional details are available at: https://gvecchio.com/controlmat/.

Recent advancements in graph neural networks (GNNs) have significantly enhanced the prediction of material properties by modeling crystal structures as graphs. However, GNNs often struggle to capture global structural characteristics, such as crystal systems, limiting their predictive performance. To overcome this issue, we propose CAST, a cross-attention-based multimodal model that integrates graph representations with textual descriptions of materials, effectively preserving critical structural and compositional information. Unlike previous approaches, such as CrysMMNet and MultiMat, which rely on aggregated material-level embeddings, CAST leverages cross-attention mechanisms to combine fine-grained graph node-level and text token-level features. Additionally, we introduce a masked node prediction pretraining strategy that further enhances the alignment between node and text embeddings. Our experimental results demonstrate that CAST outperforms existing baseline models across four key material properties-formation energy, band gap, bulk modulus, and shear modulus-with average relative MAE improvements ranging from 10.2% to 35.7%. Analysis of attention maps confirms the importance of pretraining in effectively aligning multimodal representations. This study underscores the potential of multimodal learning frameworks for developing more accurate and globally informed predictive models in materials science.

Property prediction plays an important role in material discovery. As an initial step to eventually develop a foundation model for material science, we introduce a new autoencoder called the MHG-GNN, which combines graph neural network (GNN) with Molecular Hypergraph Grammar (MHG). Results on a variety of property prediction tasks with diverse materials show that MHG-GNN is promising.

Large Language Models (LLMs) have demonstrated remarkable abilities in scientific reasoning, yet their reasoning capabilities in materials science remain underexplored. To fill this gap, we introduce MatSciBench, a comprehensive college-level benchmark comprising 1,340 problems that span the essential subdisciplines of materials science. MatSciBench features a structured and fine-grained taxonomy that categorizes materials science questions into 6 primary fields and 31 sub-fields, and includes a three-tier difficulty classification based on the reasoning length required to solve each question. MatSciBench provides detailed reference solutions enabling precise error analysis and incorporates multimodal reasoning through visual contexts in numerous questions. Evaluations of leading models reveal that even the highest-performing model, Gemini-2.5-Pro, achieves under 80% accuracy on college-level materials science questions, highlighting the complexity of MatSciBench. Our systematic analysis of different reasoning strategie--basic chain-of-thought, tool augmentation, and self-correction--demonstrates that no single method consistently excels across all scenarios. We further analyze performance by difficulty level, examine trade-offs between efficiency and accuracy, highlight the challenges inherent in multimodal reasoning tasks, analyze failure modes across LLMs and reasoning methods, and evaluate the influence of retrieval-augmented generation. MatSciBench thus establishes a comprehensive and solid benchmark for assessing and driving improvements in the scientific reasoning capabilities of LLMs within the materials science domain.

Machine-learning generative methods for material design are constructed by representing a given chemical structure, either a solid or a molecule, over appropriate atomic features, generally called structural descriptors. These must be fully descriptive of the system, must facilitate the training process and must be invertible, so that one can extract the atomic configurations corresponding to the output of the model. In general, this last requirement is not automatically satisfied by the most efficient structural descriptors, namely the representation is not directly invertible. Such drawback severely limits our freedom of choice in selecting the most appropriate descriptors for the problem, and thus our flexibility to construct generative models. In this work, we present a general optimization method capable of inverting any local many-body descriptor of the chemical environment, back to a cartesian representation. The algorithm is then implemented together with the bispectrum representation of the local structure and demonstrated for a number of molecules. The scheme presented here, thus, represents a general approach to the inversion of structural descriptors, enabling the construction of efficient structural generative models.

Leveraging new data sources is a key step in accelerating the pace of materials design and discovery. To complement the strides in synthesis planning driven by historical, experimental, and computed data, we present an automated method for connecting scientific literature to synthesis insights. Starting from natural language text, we apply word embeddings from language models, which are fed into a named entity recognition model, upon which a conditional variational autoencoder is trained to generate syntheses for arbitrary materials. We show the potential of this technique by predicting precursors for two perovskite materials, using only training data published over a decade prior to their first reported syntheses. We demonstrate that the model learns representations of materials corresponding to synthesis-related properties, and that the model's behavior complements existing thermodynamic knowledge. Finally, we apply the model to perform synthesizability screening for proposed novel perovskite compounds.

Dirac and Weyl materials refer to a class of solid materials which host low-energy quasiparticle excitations that can be described by the Dirac and Weyl equations in relativistic quantum mechanics. Starting with the advent of graphene as the first prominent example, these materials have been attracting tremendous interest owing to their novel fundamental properties as well as the great potential for applications. Here we introduce the basic concepts and notions related to Dirac and Weyl materials and briefly review some recent works in this field, particularly on the conceptual development and the possible spintronics/pseudospintronics applications.

Property prediction accuracy has long been a key parameter of machine learning in materials informatics. Accordingly, advanced models showing state-of-the-art performance turn into highly parameterized black boxes missing interpretability. Here, we present an elegant way to make their reasoning transparent. Human-readable text-based descriptions automatically generated within a suite of open-source tools are proposed as materials representation. Transformer language models pretrained on 2 million peer-reviewed articles take as input well-known terms, e.g., chemical composition, crystal symmetry, and site geometry. Our approach outperforms crystal graph networks by classifying four out of five analyzed properties if one considers all available reference data. Moreover, fine-tuned text-based models show high accuracy in the ultra-small data limit. Explanations of their internal machinery are produced using local interpretability techniques and are faithful and consistent with domain expert rationales. This language-centric framework makes accurate property predictions accessible to people without artificial-intelligence expertise.

Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hybrid locations, resulting in 34 team submissions. The submissions spanned seven key application areas and demonstrated the diverse utility of LLMs for applications in (1) molecular and material property prediction; (2) molecular and material design; (3) automation and novel interfaces; (4) scientific communication and education; (5) research data management and automation; (6) hypothesis generation and evaluation; and (7) knowledge extraction and reasoning from scientific literature. Each team submission is presented in a summary table with links to the code and as brief papers in the appendix. Beyond team results, we discuss the hackathon event and its hybrid format, which included physical hubs in Toronto, Montreal, San Francisco, Berlin, Lausanne, and Tokyo, alongside a global online hub to enable local and virtual collaboration. Overall, the event highlighted significant improvements in LLM capabilities since the previous year's hackathon, suggesting continued expansion of LLMs for applications in materials science and chemistry research. These outcomes demonstrate the dual utility of LLMs as both multipurpose models for diverse machine learning tasks and platforms for rapid prototyping custom applications in scientific research.

One of the main goals and challenges of materials discovery is to find the best candidates for each interest property or application. Machine learning rises in this context to efficiently optimize this search, exploring the immense materials space, consisting of simultaneously the atomic, compositional, and structural spaces. Topological insulators, presenting symmetry-protected metallic edge states, are a promising class of materials for different applications. However, further, development is limited by the scarcity of viable candidates. Here we present and discuss machine learning-accelerated strategies for searching the materials space for two-dimensional topological materials. We show the importance of detailed investigations of each machine learning component, leading to different results. Using recently created databases containing thousands of ab initio calculations of 2D materials, we train machine learning models capable of determining the electronic topology of materials, with an accuracy of over 90%. We can then generate and screen thousands of novel materials, efficiently predicting their topological character without the need for a priori structural knowledge. We discover 56 non-trivial materials, of which 17 novel insulating candidates for further investigation, for which we corroborate their topological properties with density functional theory calculations. This strategy is 10times more efficient than the trial-and-error approach while few orders of magnitude faster and is a proof of concept for guiding improved materials discovery search strategies.

Large Language Models (LLMs) can self-improve through reinforcement learning, where they generate trajectories to explore and discover better solutions. However, this exploration process is computationally expensive, often forcing current methods to assign limited exploration budgets to each task. This uniform allocation creates problematic edge cases: easy tasks consistently succeed while difficult tasks consistently fail, both producing zero gradients during training updates for the widely used Group Relative Policy Optimization (GRPO). We address this problem from the lens of exploration budget allocation. Viewing each task's exploration as an "item" with a distinct "value" and "cost", we establish a connection to the classical knapsack problem. This formulation allows us to derive an optimal assignment rule that adaptively distributes resources based on the model's current learning status. When applied to GRPO, our method increases the effective ratio of non-zero policy gradients by 20-40% during training. Acting as a computational "free lunch", our approach could reallocate exploration budgets from tasks where learning is saturated to those where it is most impactful. This enables significantly larger budgets (e.g., 93 rollouts) for especially challenging problems, which would be computationally prohibitive under a uniform allocation. These improvements translate to meaningful gains on mathematical reasoning benchmarks, with average improvements of 2-4 points and peak gains of 9 points on specific tasks. Notably, achieving comparable performance with traditional homogeneous allocation would require about 2x the computational resources.

Language-model agents are increasingly deployed under standing instructions: a system prompt, a policy file, or a skills document is placed in context, and the agent is trusted to let that document govern every action that follows. Existing benchmarks rarely test this deployment pattern directly; they measure whether an agent can complete a task, not whether a long, binding policy document constrains its behavior over an extended tool-use horizon. We present HANDBOOK_md, a benchmark of 65 agentic tasks modeled on how employees follow company handbooks. Each task places an agent in a self-contained company environment (a file workspace with mock email, chat, calendar, issue-tracking, and commerce services exposed over the Model Context Protocol) and instructs it to carry out routine professional work governed by an expert-written standard operating procedure of 20-124 pages. Tasks span five domains (finance, medical billing, insurance, logistics, and HR) and 10 fictional companies. To resist memorization, every task modifies one of 10 base handbooks, altering the specific rules and thresholds on which grading depends, so no two tasks share the same set of policies. Grading is fully deterministic: each task carries a rubric of programmatic criteria (824 in total) that check both that required actions occurred and that prohibited actions did not. Under strict grading, where a trial passes only if every criterion is satisfied, the strongest evaluated model passes 36.2% of trials, and most frontier models remain below 25%. Failures follow consistent patterns: agents let a plausible but unauthorized in-environment request override the standing policy, perform a required check and then act against its result, lose rule details over long horizons, and report compliance they did not achieve. We release the tasks, environments, and evaluation harness.

Structured-language models such as SceneScript reconstruct a scene as a short program of parametric commands, an inherently editable and semantically explicit representation. We ask three questions that stand between such models and their most compelling application, automated ingestion of existing buildings into BIM tools, studied here on synthetic scans: what is the scene made of, how fast can it be produced, and exactly where is each element. BIMScript answers all three within one grammar. First, we extend the layout language with per-element material and condition attributes, supervised by a vision-language-model material-passport corpus we build over 100k synthetic scenes (1.9M pseudo-labeled elements), and route image appearance to the material tokens through a lifted-feature point encoder. Second, we show that autoregressive decoding of these programs is dominated not by compute but by kernel-launch and host-synchronization overhead, and remove it with an output-exact CUDA-graph decoder (1.9 vs 6.4\,ms/step, 3.4times) plus a grammar-parallel, tolerance-verified draft-and-verify scheme that exploits the deterministic entity schema. Third, we address the model's 5cm token-grid granularity with training-free geometric snapping and a hybrid discrete--continuous decoder head that regresses a sub-bin offset, and measure how much of the residual error each recovers. Because each command maps one-to-one onto a native Revit object, we validate direct ingestion into a BIM authoring tool end to end with a working add-in and its IFC4 export, and the same program's language form is designed to support LLM-driven, sustainability-aware reasoning over the built asset.

CONSPECTUS: Two-dimensional (2D) compound materials are promising materials for use in electronics, optoelectronics, flexible devices, etc. because they are ultrathin and cover a wide range of properties. Among all methods to prepare 2D materials, chemical vapor deposition (CVD) is promising because it produces materials with a high quality and reasonable cost. So far, much efforts have been made to produce 2D compound materials with large domain size, controllable number of layers, fast-growth rate, and high quality features, etc. However, due to the complicated growth mechanism like sublimation and diffusion processes of multiple precursors, maintaining the controllability, repeatability, and high quality of CVD grown 2D binary and ternary materials is still a big challenge, which prevents their widespread use. Here, taking 2D transition metal dichalcogenides (TMDCs) as examples, we review current progress and highlight some promising growth strategies for the growth of 2D compound materials. The key technology issues which affect the CVD process, including non-metal precursor, metal precursor, substrate engineering, temperature, and gas flow, are discussed. Also, methods in improving the quality of CVD-grown 2D materials and current understanding on their growth mechanism are highlighted. Finally, challenges and opportunities in this field are proposed. We believe this review will guide the future design of controllable CVD systems for the growth of 2D compound materials with good controllability and high quality, laying the foundations for their potential applications.

This study is dedicated to assessing the capabilities of large language models (LLMs) such as GPT-3.5-Turbo, GPT-4, and GPT-4-Turbo in extracting structured information from scientific documents in materials science. To this end, we primarily focus on two critical tasks of information extraction: (i) a named entity recognition (NER) of studied materials and physical properties and (ii) a relation extraction (RE) between these entities. Due to the evident lack of datasets within Materials Informatics (MI), we evaluated using SuperMat, based on superconductor research, and MeasEval, a generic measurement evaluation corpus. The performance of LLMs in executing these tasks is benchmarked against traditional models based on the BERT architecture and rule-based approaches (baseline). We introduce a novel methodology for the comparative analysis of intricate material expressions, emphasising the standardisation of chemical formulas to tackle the complexities inherent in materials science information assessment. For NER, LLMs fail to outperform the baseline with zero-shot prompting and exhibit only limited improvement with few-shot prompting. However, a GPT-3.5-Turbo fine-tuned with the appropriate strategy for RE outperforms all models, including the baseline. Without any fine-tuning, GPT-4 and GPT-4-Turbo display remarkable reasoning and relationship extraction capabilities after being provided with merely a couple of examples, surpassing the baseline. Overall, the results suggest that although LLMs demonstrate relevant reasoning skills in connecting concepts, specialised models are currently a better choice for tasks requiring extracting complex domain-specific entities like materials. These insights provide initial guidance applicable to other materials science sub-domains in future work.

Discovering novel materials is critical for technological advancements such as solar cells, batteries, and carbon capture. However, the development of new materials is constrained by a slow and expensive trial-and-error process. To accelerate this pipeline, we introduce PLaID++, a Large Language Model (LLM) fine-tuned for stable and property-guided crystal generation. We fine-tune Qwen-2.5 7B to generate crystal structures using a novel Wyckoff-based text representation. We show that generation can be effectively guided with a reinforcement learning technique based on Direct Preference Optimization (DPO), with sampled structures categorized by their stability, novelty, and space group. By encoding symmetry constraints directly into text and guiding model outputs towards desirable chemical space, PLaID++ generates structures that are thermodynamically stable, unique, and novel at a sim50\% greater rate than prior methods and conditionally generates structures with desired space group properties. Our experiments highlight the effectiveness of iterative DPO, achieving sim115\% and sim50\% improvements in unconditional and space group conditioned generation, respectively, compared to fine-tuning alone. Our work demonstrates the potential of adapting post-training techniques from natural language processing to materials design, paving the way for targeted and efficient discovery of novel materials.

We present a method for generating physically-based materials for 3D shapes based on a video diffusion transformer architecture. Our method is conditioned on input geometry and a text description, and jointly models multiple material properties (base color, roughness, metallicity, height map) to form physically plausible materials. We further introduce a custom variational auto-encoder which encodes multiple material modalities into a compact latent space, which enables joint generation of multiple modalities without increasing the number of tokens. Our pipeline generates high-quality materials for 3D shapes given a text prompt, compatible with common content creation tools.

Data-driven science is heralded as a new paradigm in materials science. In this field, data is the new resource, and knowledge is extracted from materials data sets that are too big or complex for traditional human reasoning - typically with the intent to discover new or improved materials or materials phenomena. Multiple factors, including the open science movement, national funding, and progress in information technology, have fueled its development. Such related tools as materials databases, machine learning, and high-throughput methods are now established as parts of the materials research toolset. However, there are a variety of challenges that impede progress in data-driven materials science: data veracity, integration of experimental and computational data, data longevity, standardization, and the gap between industrial interests and academic efforts. In this perspective article, we discuss the historical development and current state of data-driven materials science, building from the early evolution of open science to the rapid expansion of materials data infrastructures. We also review key successes and challenges so far, providing a perspective on the future development of the field.

Large language models (LLMs) such as generative pretrained transformers (GPTs) have shown potential for various commercial applications, but their applicability for materials design remains underexplored. In this article, we introduce AtomGPT, a model specifically developed for materials design based on transformer architectures, to demonstrate the capability for both atomistic property prediction and structure generation. We show that a combination of chemical and structural text descriptions can efficiently predict material properties with accuracy comparable to graph neural network models, including formation energies, electronic bandgaps from two different methods and superconducting transition temperatures. Furthermore, we demonstrate that AtomGPT can generate atomic structures for tasks such as designing new superconductors, with the predictions validated through density functional theory calculations. This work paves the way for leveraging LLMs in forward and inverse materials design, offering an efficient approach to the discovery and optimization of materials.

This paper systematically reviews the research progress and application prospects of machine learning technologies in the field of polymer materials. Currently, machine learning methods are developing rapidly in polymer material research; although they have significantly accelerated material prediction and design, their complexity has also caused difficulties in understanding and application for researchers in traditional fields. In response to the above issues, this paper first analyzes the inherent challenges in the research and development of polymer materials, including structural complexity and the limitations of traditional trial-and-error methods. To address these problems, it focuses on introducing key basic technologies such as molecular descriptors and feature representation, data standardization and cleaning, and records a number of high-quality polymer databases. Subsequently, it elaborates on the key role of machine learning in polymer property prediction and material design, covering the specific applications of algorithms such as traditional machine learning, deep learning, and transfer learning; further, it deeply expounds on data-driven design strategies, such as reverse design, high-throughput virtual screening, and multi-objective optimization. The paper also systematically introduces the complete process of constructing high-reliability machine learning models and summarizes effective experimental verification, model evaluation, and optimization methods. Finally, it summarizes the current technical challenges in research, such as data quality and model generalization ability, and looks forward to future development trends including multi-scale modeling, physics-informed machine learning, standardized data sharing, and interpretable machine learning.

Modern materials science has historically been founded on combining restricted subsets of the periodic table, favoring high-purity, few-element systems. However, the demands of an emerging circular economy, together with the need to understand materials behavior under planetary and industrial extremes, increasingly require mastering Mendeleev materials - chemically and structurally complex systems that span large portions of the periodic table. In these regimes, current universal machine-learning interatomic potentials often fail, largely due to systematic gaps in traditional training datasets that heavily emphasize low-energy, near-equilibrium structures. We address this limitation by introducing a chemistry-agnostic, information-entropy-maximization protocol for data generation. By decoupling structural sampling from thermodynamic bias, our approach provides a robust physical prior for atomic interactions across the entire periodic table, including regimes far from equilibrium and under extreme conditions. Training a Graph Atomic Cluster Expansion (GRACE) model on the resulting statistically maximized entropy (SMAX) dataset yields markedly improved robustness across a range of stringent benchmarks. These include large-strain phase transformations in tin, defect evolution in tungsten-based alloys, and catalytic reaction barrier prediction. More broadly, our approach establishes a scalable and principled methodology for navigating the vast chemical and configurational space relevant to future materials design. It enables a paradigm of discovery by simulation in which unbiased sampling protocols autonomously resolve emergent structures in multi-elemental mixtures-such as systems containing the nine most abundant elements in the Earth's crust-without reliance on a priori chemical assumptions.

We present a learning-based system for rapid mass-scale material synthesis that is useful for novice and expert users alike. The user preferences are learned via Gaussian Process Regression and can be easily sampled for new recommendations. Typically, each recommendation takes 40-60 seconds to render with global illumination, which makes this process impracticable for real-world workflows. Our neural network eliminates this bottleneck by providing high-quality image predictions in real time, after which it is possible to pick the desired materials from a gallery and assign them to a scene in an intuitive manner. Workflow timings against Disney's "principled" shader reveal that our system scales well with the number of sought materials, thus empowering even novice users to generate hundreds of high-quality material models without any expertise in material modeling. Similarly, expert users experience a significant decrease in the total modeling time when populating a scene with materials. Furthermore, our proposed solution also offers controllable recommendations and a novel latent space variant generation step to enable the real-time fine-tuning of materials without requiring any domain expertise.

Leveraging generative Artificial Intelligence (AI), we have transformed a dataset comprising 1,000 scientific papers into an ontological knowledge graph. Through an in-depth structural analysis, we have calculated node degrees, identified communities and connectivities, and evaluated clustering coefficients and betweenness centrality of pivotal nodes, uncovering fascinating knowledge architectures. The graph has an inherently scale-free nature, is highly connected, and can be used for graph reasoning by taking advantage of transitive and isomorphic properties that reveal unprecedented interdisciplinary relationships that can be used to answer queries, identify gaps in knowledge, propose never-before-seen material designs, and predict material behaviors. We compute deep node embeddings for combinatorial node similarity ranking for use in a path sampling strategy links dissimilar concepts that have previously not been related. One comparison revealed structural parallels between biological materials and Beethoven's 9th Symphony, highlighting shared patterns of complexity through isomorphic mapping. In another example, the algorithm proposed a hierarchical mycelium-based composite based on integrating path sampling with principles extracted from Kandinsky's 'Composition VII' painting. The resulting material integrates an innovative set of concepts that include a balance of chaos/order, adjustable porosity, mechanical strength, and complex patterned chemical functionalization. We uncover other isomorphisms across science, technology and art, revealing a nuanced ontology of immanence that reveal a context-dependent heterarchical interplay of constituents. Graph-based generative AI achieves a far higher degree of novelty, explorative capacity, and technical detail, than conventional approaches and establishes a widely useful framework for innovation by revealing hidden connections.

Natural structural materials, such as bone and wood, can autonomously adapt their mechanical properties in response to loading to prevent failure. They smartly control the addition of material in locations of high stress by utilizing locally available resources guided by biological signals. On the contrary, synthetic structural materials have unchanging mechanical properties limiting their mechanical performance and service life. Here, a material system that autonomously adapts its mechanical properties in response to mechanical loading is reported inspired by the mineralization process of bone. It is observed that charges from piezoelectric scaffolds can induce mineralization from media with mineral ions. The material system adapts to mechanical loading by inducing mineral deposition in proportion to the magnitude of the loading and the resulting piezoelectric charges. Moreover, the mechanism allows a simple one-step route for making graded materials by controlling stress distribution along the scaffold. The findings can pave the way for a new class of self-adaptive materials that reinforce the region of high stress or induce deposition of minerals on the damaged areas from the increase in stress to prevent/mitigate failure. They can also contribute to addressing the current challenges of synthetic materials for load-bearing applications from self-adaptive capabilities.

Inverse design of solid-state materials with desired properties represents a formidable challenge in materials science. Although recent generative models have demonstrated potential, their adoption has been hindered by limitations such as inefficiency, architectural constraints and restricted open-source availability. The representation of crystal structures using the SLICES (Simplified Line-Input Crystal-Encoding System) notation as a string of characters enables the use of state-of-the-art natural language processing models, such as Transformers, for crystal design. Drawing inspiration from the success of GPT models in generating coherent text, we trained a generative Transformer on the next-token prediction task to generate solid-state materials with targeted properties. We demonstrate MatterGPT's capability to generate de novo crystal structures with targeted single properties, including both lattice-insensitive (formation energy) and lattice-sensitive (band gap) properties. Furthermore, we extend MatterGPT to simultaneously target multiple properties, addressing the complex challenge of multi-objective inverse design of crystals. Our approach showcases high validity, uniqueness, and novelty in generated structures, as well as the ability to generate materials with properties beyond the training data distribution. This work represents a significant step forward in computational materials discovery, offering a powerful and open tool for designing materials with tailored properties for various applications in energy, electronics, and beyond.

The study of biological materials and bio-inspired materials science is well established; however, surprisingly little knowledge has been systematically translated to engineering solutions. To accelerate discovery and guide insights, an open-source autoregressive transformer large language model (LLM), BioinspiredLLM, is reported. The model was finetuned with a corpus of over a thousand peer-reviewed articles in the field of structural biological and bio-inspired materials and can be prompted to recall information, assist with research tasks, and function as an engine for creativity. The model has proven that it is able to accurately recall information about biological materials and is further enhanced with enhanced reasoning ability, as well as with retrieval-augmented generation to incorporate new data during generation that can also help to traceback sources, update the knowledge base, and connect knowledge domains. BioinspiredLLM also has been shown to develop sound hypotheses regarding biological materials design and remarkably so for materials that have never been explicitly studied before. Lastly, the model showed impressive promise in collaborating with other generative artificial intelligence models in a workflow that can reshape the traditional materials design process. This collaborative generative artificial intelligence method can stimulate and enhance bio-inspired materials design workflows. Biological materials are at a critical intersection of multiple scientific fields and models like BioinspiredLLM help to connect knowledge domains.

Data-driven materials discovery requires large-scale experimental datasets, yet most of the information remains trapped in unstructured literature. Existing extraction efforts often focus on a limited set of features and have not addressed the integrated composition-processing-microstructure-property relationships essential for understanding materials behavior, thereby posing challenges for building comprehensive databases. To address this gap, we propose a multi-stage information extraction pipeline powered by large language models, which captures 47 features spanning composition, processing, microstructure, and properties exclusively from experimentally reported materials. The pipeline integrates iterative extraction with source tracking to enhance both accuracy and reliability. Evaluations at the feature level (independent attributes) and tuple level (interdependent features) yielded F1 scores around 0.96. Compared with single-pass extraction without source tracking, our approach improved F1 scores of microstructure category by 10.0% (feature level) and 13.7% (tuple level), and reduced missed materials from 49 to 13 out of 396 materials in 100 articles on precipitate-containing multi-principal element alloys (miss rate reduced from 12.4% to 3.3%). The pipeline enables scalable and efficient literature mining, producing databases with high precision, minimal omissions, and zero false positives. These datasets provide trustworthy inputs for machine learning and materials informatics, while the modular design generalizes to diverse material classes, enabling comprehensive materials information extraction.

In this report, we survey Bayesian Optimization methods focussed on the Multi-Armed Bandit Problem. We take the help of the paper "Portfolio Allocation for Bayesian Optimization". We report a small literature survey on the acquisition functions and the types of portfolio strategies used in papers discussing Bayesian Optimization. We also replicate the experiments and report our findings and compare them to the results in the paper. Code link: https://colab.research.google.com/drive/1GZ14klEDoe3dcBeZKo5l8qqrKf_GmBDn?usp=sharing#scrollTo=XgIBau3O45_V.

Editing materials of objects in images based on exemplar images is an active area of research in computer vision and graphics. We propose MARBLE, a method for performing material blending and recomposing fine-grained material properties by finding material embeddings in CLIP-space and using that to control pre-trained text-to-image models. We improve exemplar-based material editing by finding a block in the denoising UNet responsible for material attribution. Given two material exemplar-images, we find directions in the CLIP-space for blending the materials. Further, we can achieve parametric control over fine-grained material attributes such as roughness, metallic, transparency, and glow using a shallow network to predict the direction for the desired material attribute change. We perform qualitative and quantitative analysis to demonstrate the efficacy of our proposed method. We also present the ability of our method to perform multiple edits in a single forward pass and applicability to painting. Project Page: https://marblecontrol.github.io/

Large Language Models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientific automation, knowledge extraction, and more. Recent developments demonstrate that the latest class of models are able to integrate structured and unstructured data, assist in hypothesis generation, and streamline research workflows. To explore the frontier of LLM capabilities across the research lifecycle, we review applications of LLMs through 34 total projects developed during the second annual Large Language Model Hackathon for Applications in Materials Science and Chemistry, a global hybrid event. These projects spanned seven key research areas: (1) molecular and material property prediction, (2) molecular and material design, (3) automation and novel interfaces, (4) scientific communication and education, (5) research data management and automation, (6) hypothesis generation and evaluation, and (7) knowledge extraction and reasoning from the scientific literature. Collectively, these applications illustrate how LLMs serve as versatile predictive models, platforms for rapid prototyping of domain-specific tools, and much more. In particular, improvements in both open source and proprietary LLM performance through the addition of reasoning, additional training data, and new techniques have expanded effectiveness, particularly in low-data environments and interdisciplinary research. As LLMs continue to improve, their integration into scientific workflows presents both new opportunities and new challenges, requiring ongoing exploration, continued refinement, and further research to address reliability, interpretability, and reproducibility.

High-quality material synthesis is essential for replicating complex surface properties to create realistic digital scenes. However, existing methods often suffer from inefficiencies in time and memory, require domain expertise, or demand extensive training data, with high-dimensional material data further constraining performance. Additionally, most approaches lack multi-modal guidance capabilities and standardized evaluation metrics, limiting control and comparability in synthesis tasks. To address these limitations, we propose NeuMaDiff, a novel neural material synthesis framework utilizing hyperdiffusion. Our method employs neural fields as a low-dimensional representation and incorporates a multi-modal conditional hyperdiffusion model to learn the distribution over material weights. This enables flexible guidance through inputs such as material type, text descriptions, or reference images, providing greater control over synthesis. To support future research, we contribute two new material datasets and introduce two BRDF distributional metrics for more rigorous evaluation. We demonstrate the effectiveness of NeuMaDiff through extensive experiments, including a novel statistics-based constrained synthesis approach, which enables the generation of materials of desired categories.

We report a flexible multi-modal mechanics language model, MeLM, applied to solve various nonlinear forward and inverse problems, that can deal with a set of instructions, numbers and microstructure data. The framework is applied to various examples including bio-inspired hierarchical honeycomb design, carbon nanotube mechanics, and protein unfolding. In spite of the flexible nature of the model-which allows us to easily incorporate diverse materials, scales, and mechanical features-it performs well across disparate forward and inverse tasks. Based on an autoregressive attention-model, MeLM effectively represents a large multi-particle system consisting of hundreds of millions of neurons, where the interaction potentials are discovered through graph-forming self-attention mechanisms that are then used to identify relationships from emergent structures, while taking advantage of synergies discovered in the training data. We show that the model can solve complex degenerate mechanics design problems and determine novel material architectures across a range of hierarchical levels, providing an avenue for materials discovery and analysis. Looking beyond the demonstrations reported in this paper, we discuss other opportunities in applied mechanics and general considerations about the use of large language models in modeling, design, and analysis that can span a broad spectrum of material properties from mechanical, thermal, optical, to electronic.