3 papers
cs.LG2025
Large Language Models for Controllable Multi-property Multi-objective Molecule Optimization
Vishal Dey, Xiao Hu, Xia Ning
In real-world drug design, molecule optimization requires selectively improving multiple molecular properties up to pharmaceutically relevant levels, while maintaining others that…
cs.LG2025
GeLLMO: Generalizing Large Language Models for Multi-property Molecule Optimization
Vishal Dey, Xiao Hu, Xia Ning
Despite recent advancements, most computational methods for molecule optimization are constrained to single- or double-property optimization tasks and suffer from poor scalability…
q-bio.BM2024
log-RRIM: Yield Prediction via Local-to-global Reaction Representation Learning and Interaction Modeling
Xiao Hu, Ziqi Chen, Bo Peng +2
Accurate prediction of chemical reaction yields is crucial for optimizing organic synthesis, potentially reducing time and resources spent on experimentation. With the rise of arti…