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Workshop
SE(3) Equivariant Topologies for Structure-based Drug Discovery
Alvaro Prat · Roy Tal Dew · Hisham Aty · Aurimas Pabrinkis · Orestis Bastas · Tanya Paquet · Gintautas Kamuntavicius · Roy Tal
Workshop
Constrained Multi-objective Bayesian Optimization
Diantong Li · Fengxue Zhang · Chong Liu · Yuxin Chen
Affinity Event
DrugAgent: A framework for drug discovery streamlined by an LLM Agent
Anushka Shelke · Rohan Kumar · Agneev Ray · Parthiban Srinivasan
Workshop
Sun 9:00 Multi scale modeling for drug discovery
Animashree Anandkumar
Workshop
Improving generalisability of 3D binding affinity models in low data regimes
Julia Milena Buhmann · Ward Haddadin · Alan Bilsland · Lukáš Pravda · Hagen Triendl
Workshop
GFlowNet Pretraining with Inexpensive Rewards
Mohit Pandey · Gopeshh Subbaraj · Emmanuel Bengio
Workshop
Sun 12:20 GFlowNet Pretraining with Inexpensive Rewards
Mohit Pandey · Gopeshh Subbaraj · Emmanuel Bengio
Workshop
Sun 14:15 Gap Between Theory and Practice in AI for Drug Discovery + Future Potentials of Foundational Models in Drug Discovery
Ryan Peckner · Janet Paulsen · Bruno Trentini · Lindsay Edwards · Kyunghyun Cho
Poster
Fri 11:00 WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking
Yunchao Liu · Ha Dong · Xin Wang · Rocco Moretti · Yu Wang · Zhaoqian Su · Jiawei Gu · Bobby Bodenheimer · Charles Weaver · Jens Meiler · Tyler Derr