2.3k citations · 2.5k across the 24 of their papers we have counts for
3 papers · 1 filter
KGARevion: An AI Agent for Knowledge-Intensive Biomedical QA
Xiaorui Su, Yibo Wang, Shanghua Gao +4
Biomedical reasoning integrates structured, codified knowledge with tacit, experience-driven insights. Depending on the context, quantity, and nature of available evidence, researc…
Accelerating the inference of string generation-based chemical reaction models for industrial applications
Mikhail Andronov, Natalia Andronova, Michael Wand +2
Template-free SMILES-to-SMILES translation models for reaction prediction and single-step retrosynthesis are of interest for industrial applications in computer-aided synthesis pla…
PILOT: Equivariant diffusion for pocket conditioned de novo ligand generation with multi-objective guidance via importance sampling
Julian Cremer, Tuan Le, Frank Noé +2
The generation of ligands that both are tailored to a given protein pocket and exhibit a range of desired chemical properties is a major challenge in structure-based drug design. H…