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124 Results
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TrustAffinity: accurate, reliable and scalable out-of-distribution protein-ligand binding affinity prediction using trustworthy deep learning Amitesh Badkul · Li Xie · Shuo Zhang · Lei Xie |
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DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model Wei Lu · Jixian Zhang · Huang Weifeng · Ziqiao Zhang · Chengtao Li · Shuangjia Zheng |
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Accelerating Inference in Molecular Diffusion Models with Latent Representations of Protein Structure Ian Dunn · David Koes |
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Explaining Drug Repositioning: A Case-Based Reasoning Graph Neural Network Approach Adriana Carolina Gonzalez Cavazos |
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De Novo Drug Design with Joint Transformers Adam Izdebski · Ewelina Weglarz-Tomczak · Ewa Szczurek · Jakub Tomczak |
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PGraphDTA: Improving Drug Target Interaction Prediction using Protein Language Models and Contact Maps Rakesh Bal · Yijia Xiao · Wei Wang |
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SALSA: Semantically-Aware Latent Space Autoencoder Kathryn E. Kirchoff · Travis Maxfield · Alexander Tropsha · Shawn Gomez |
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DiffDock-Pocket: Diffusion for Pocket-Level Docking with Sidechain Flexibility Michael Plainer · Marcella Toth · Simon Dobers · Hannes Stärk · Gabriele Corso · Céline Marquet · Regina Barzilay |
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RetroBridge: Modeling Retrosynthesis with Markov Bridges Ilia Igashov · Arne Schneuing · Marwin Segler · Michael Bronstein · Bruno Correia |
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Pre-training Sequence, Structure, and Surface Features for Comprehensive Protein Representation Learning Youhan Lee · Hasun Yu · Jaemyung Lee · Jaehoon Kim |
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Towards a more inductive world for drug repurposing approaches Jesus de la Fuente Cedeño · Guillermo Serrano · Uxia Veleiro · Mikel Casals · Laura Vera · Marija Pizurica · Antonio Pineda-Lucena · Idoia Ochoa · Silve Vicent · Olivier Gevaert · Mikel Hernaez |
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DGFN: Double Generative Flow Networks Elaine Lau · Nikhil Murali Vemgal · Doina Precup · Emmanuel Bengio |