3 papers
physics.chem-ph2026
Fixed-Dimensional Latent Flow for Generating Variable-Size 3D Molecules
Weichi Yao, Cameron Gruich, Bryan R. Goldsmith +1
In molecular discovery, molecule size is coupled to composition, structure, and other target properties. Yet most 3D generators require molecule size to be specified before generat…
cs.LG2026
Adapting Evidential Neural Networks to Test-Time Neighbor Fusion Improves Molecular Property Prediction
Cameron Gruich, Weichi Yao, Yixin Wang +1
A trained molecular property model can be refined at test time by correcting each prediction with the measured labels of the most similar training molecules, a retraining-free proc…
cond-mat.mtrl-sci2026
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…