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124 Results
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Workshop
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VN-EGNN: Equivariant Graph Neural Networks with Virtual Nodes Enhance Protein Binding Site Identification Florian Sestak · Lisa Schneckenreiter · Sepp Hochreiter · Andreas Mayr · Günter Klambauer |
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Workshop
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DrugImprover: Utilizing Reinforcement Learning for Multi-Objective Alignment in Drug Optimization Xuefeng Liu · Songhao Jiang · Archit Vasan · Alexander Brace · Ozan Gokdemir · Thomas Brettin · Fangfang Xia · Ian Foster · Rick Stevens |
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Workshop
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Removing Biases from Molecular Representations via Information Maximization Chenyu Wang · Sharut Gupta · Caroline Uhler · Tommi Jaakkola |
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Workshop
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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 |
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Workshop
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Generative design for gene therapy: An in vivo validated method Farhan Damani · David Brookes · Jeffrey Chan · Rishi Jajoo · Alexander Mijalis · Joyce Samson · Flaviu Vadan · Cameron Webster · Stephen Malina · Sam Sinai |
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Workshop
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MoleculeGPT: Instruction Following Large Language Models for Molecular Property Prediction Weitong ZHANG · Xiaoyun Wang · Weili Nie · Joe Eaton · Brad Rees · Quanquan Gu |
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Workshop
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PoseCheck: Generative Models for 3D Structure-based Drug Design Produce Unrealistic Poses Charles Harris · Kieran Didi · Arian Jamasb · Chaitanya K. Joshi · Simon Mathis · Pietro Lió · Tom Blundell |
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Workshop
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PoseCheck: Generative Models for 3D Structure-based Drug Design Produce Unrealistic Poses Charles Harris · Kieran Didi · Arian Jamasb · Chaitanya Joshi · Simon Mathis · Pietro Lió · Tom Blundell |
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Workshop
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Model-free selective inference and its applications to drug discovery Ying Jin · Emmanuel Candes |
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Workshop
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Hit Expansion Driven By Machine Learning Jin Xu · Steven Kearnes · JW Feng |
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Workshop
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DGFN: Double Generative Flow Networks Elaine Lau · Nikhil Murali Vemgal · Doina Precup · Emmanuel Bengio |
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Affinity Workshop
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Explaining Drug Repositioning: A Case-Based Reasoning Graph Neural Network Approach Adriana Carolina Gonzalez Cavazos |