7 papers
AtomWorld: A Benchmark for Evaluating Spatial Reasoning in Large Language Models on Crystalline Materials
Taoyuze Lv, Alexander Chen, Fengyu Xie +7
Large language models (LLMs) have shown promising potential in scientific research, enabling tasks ranging from knowledge retrieval to property prediction. Existing science benchma…
From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Aritra Roy, Kevin Shen, Andrew MacBride +350
Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broa…
MiST: Understanding the Role of Mid-Stage Scientific Training in Developing Chemical Reasoning Models
Andres M Bran, Tong Xie, Shai Pranesh +9
Large Language Models can develop reasoning capabilities through online fine-tuning with rule-based rewards. However, recent studies reveal a critical constraint: reinforcement lea…
DrugMCTS: a drug repurposing framework combining multi-agent, RAG and Monte Carlo Tree Search
Zerui Yang, Yuwei Wan, Siyu Yan +4
Recent advances in large language models have demonstrated considerable potential in scientific domains such as drug repositioning. However, their effectiveness remains constrained…
Position: Intelligent Science Laboratory Requires the Integration of Cognitive and Embodied AI
Sha Zhang, Suorong Yang, Tong Xie +18
Scientific discovery has long been constrained by human limitations in expertise, physical capability, and sleep cycles. The recent rise of AI scientists and automated laboratories…
DARWIN 1.5: Large Language Models as Materials Science Adapted Learners
Tong Xie, Yuwei Wan, Yixuan Liu +8
Materials discovery and design aim to find compositions and structures with desirable properties over highly complex and diverse physical spaces. Traditional solutions, such as hig…