From the 1 of 3 linked papers with an AI index.
3 papers
cs.LG2026
Learning Mechanistic Reasoning for Chemical Reactions with Large Language Models
Xingyu Dang, Haocheng Tang, Junmei Wang +1
The paper introduces a large-scale dataset and a benchmark (FukuyamaBench) for teaching large language models to reason step‑by‑step about chemical reaction mechanisms, and shows t…
q-bio.BM2025
Apo2Mol: 3D Molecule Generation via Dynamic Pocket-Aware Diffusion Models
Xinzhe Zheng, Shiyu Jiang, Gustavo Seabra +2
Deep generative models are rapidly advancing structure-based drug design, offering substantial promise for generating small molecule ligands that bind to specific protein targets.…
cs.LG2025
DecoyDB: A Dataset for Graph Contrastive Learning in Protein-Ligand Binding Affinity Prediction
Yupu Zhang, Zelin Xu, Tingsong Xiao +4
Predicting the binding affinity of protein-ligand complexes plays a vital role in drug discovery. Unfortunately, progress has been hindered by the lack of large-scale and high-qual…