5 papers
Strategy-first synthesis planning for complex natural products
Daniel Armstrong, Xuan-Vu Nguyen, Octavian Susanu +15
The total synthesis of a complex molecule is among the most demanding intellectual and experimental feats in chemistry: a chemist must plan many steps ahead for how to assemble sim…
AdsMind: A Physics-Grounded Multi-Agent System for Self-Correcting Discovery of Adsorption Configurations on Heterogeneous Catalyst Surfaces
Zongmin Zhang, Yuyang Lou, Bowen Zhang +6
Identifying the lowest-energy surface-adsorbate configuration is critical for modeling heterogeneous catalysis, yet exhaustive exploration with ab initio calculations is computatio…
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…
Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Yoel Zimmermann, Adib Bazgir, Zartashia Afzal +141
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 hyb…