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Workshop
RetroBridge: Modeling Retrosynthesis with Markov Bridges
Ilia Igashov · Arne Schneuing · Marwin Segler · Michael Bronstein · Bruno Correia
Workshop
Pre-training Sequence, Structure, and Surface Features for Comprehensive Protein Representation Learning
Youhan Lee · Hasun Yu · Jaemyung Lee · Jaehoon Kim
Workshop
PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling
Seonghwan Seo · Woo Youn Kim
Workshop
CongFu: Conditional Graph Fusion for Drug Synergy Prediction
Oleksii Tsepa · Bohdan Naida · Anna Goldenberg · Bo Wang
Workshop
Target Conditioned GFlowNet for Drug Design
Tony Shen · Mohit Pandey · Martin Ester
Workshop
Machine Learning Guided AQFEP: A Fast & Efficient Absolute Free Energy Perturbation Solution for Virtual Screening
Jordan Crivelli-Decker · Zane Beckwith · Gary Tom · Ly Le · Sheenam Khuttan · Romelia Salomon-Ferrer · Jackson Beall · Andrea Bortolato
Workshop
MolSiam: Simple Siamese Self-supervised Representation Learning for Small Molecules
Joshua Yao-Yu Lin
Workshop
Accelerating Inference in Molecular Diffusion Models with Latent Representations of Protein Structure
Ian Dunn · David Koes
Workshop
VN-EGNN: Equivariant Graph Neural Networks with Virtual Nodes Enhance Protein Binding Site Identification
Florian Sestak · Lisa Schneckenreiter · Sepp Hochreiter · Andreas Mayr · Günter Klambauer
Workshop
VN-EGNN: Equivariant Graph Neural Networks with Virtual Nodes Enhance Protein Binding Site Identification
Florian Sestak · Lisa Schneckenreiter · Sepp Hochreiter · Andreas Mayr · Günter Klambauer
Workshop
Removing Biases from Molecular Representations via Information Maximization
Chenyu Wang · Sharut Gupta · Caroline Uhler · Tommi Jaakkola
Workshop
Accelerating Inference in Molecular Diffusion Models with Latent Representations of Protein Structure
Ian Dunn · David Koes