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The prediction of chemical synthesis pathways plays a pivotal role in materials science research. Challenges, such as the complexity of synthesis pathways and the lack of comprehensive datasets, currently hinder our ability to predict these…

We propose MatSci ML, a novel benchmark for modeling MATerials SCIence using Machine Learning (MatSci ML) methods focused on solid-state materials with periodic crystal structures. Applying machine learning methods to solid-state materials…

Metamaterials, renowned for their exceptional mechanical, electromagnetic, and thermal properties, hold transformative potential across diverse applications, yet their design remains constrained by labor-intensive trial-and-error methods…

Artificial Intelligence (AI) systems based solely on neural networks or symbolic computation present a representational complexity challenge. While minimal representations can produce behavioral outputs like locomotion or simple…

We present a benchmark test suite and an automated machine learning procedure for evaluating supervised machine learning (ML) models for predicting properties of inorganic bulk materials. The test suite, Matbench, is a set of 13 ML tasks…

The design of intelligent materials often draws parallels with the complex adaptive behaviors of biological organisms, where robust functionality stems from sophisticated hierarchical organization and emergent long-distance coordination…

Large language models (LLMs) are becoming increasingly applied beyond natural language processing, demonstrating strong capabilities in complex scientific tasks that traditionally require human expertise. This progress has extended into…

The emergence of large language models has enabled sophisticated multi-agent systems, yet coordinating their reasoning capabilities through prompt engineering remains challenging. We present a theoretically-grounded framework for dynamic…

As Large Language Models (LLMs) evolve into persistent scientific collaborators, context window saturation has emerged as a critical bottleneck. Scientific workflows involving iterative data analysis and hypothesis refinement rapidly…

Autonomous materials research systems allow scientists to fail smarter, learn faster, and spend less resources in their studies. As these systems grow in number, capability, and complexity, a new challenge arises - how will they work…

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,…

With recent breakthroughs in large language models (LLMs) for reasoning, planning, and complex task generation, artificial intelligence systems are transitioning from isolated single-agent architectures to multi-agent systems with…

Large language models (LLMs) increasingly rely on multi-turn tool-integrated planning for knowledge-intensive and complex reasoning tasks. Existing implementations typically rely on a single agent, but they suffer from limited context…

Recent advances in multi-agent systems highlight the potential of specialized small agents that collaborate via division of labor. Existing tool-integrated reasoning systems, however, often follow a single-agent paradigm in which one large…

As AI agents evolve, the community is rapidly shifting from single Large Language Models (LLMs) to Multi-Agent Systems (MAS) to overcome cognitive bottlenecks in automated research. However, the optimal multi-agent coordination framework…

Recent advancements in building domain-specific large language models (LLMs) have shown remarkable success, especially in tasks requiring reasoning abilities like logical inference over complex relationships and multi-step problem solving.…

Machine learning (ML) models utilizing structure-based features provide an efficient means for accurate property predictions across diverse chemical spaces. However, obtaining equilibrium crystal structures typically requires expensive…

Large Reasoning Models (LRMs) face two fundamental limitations: excessive token consumption when overanalyzing simple information processing tasks, and inability to access up-to-date knowledge beyond their training data. We introduce MARS…

Large Language Models (LLMs) have demonstrated impressive performance in executing complex reasoning tasks. Chain-of-thought effectively enhances reasoning capabilities by unlocking the potential of large models, while multi-agent systems…

The elasticity tensor that describes the elastic response of a material to external forces is among the most fundamental properties of materials. The availability of full elasticity tensors for inorganic crystalline compounds, however, is…