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Poster
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Tue 10:30 |
Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations Keir Adams · Lagnajit Pattanaik · Connor Coley |
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Poster
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Tue 10:30 |
Differentiable Scaffolding Tree for Molecule Optimization Tianfan Fu · Wenhao Gao · Cao Xiao · Jacob Yasonik · Connor Coley · Jimeng Sun |
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Poster
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Mon 2:30 |
Spanning Tree-based Graph Generation for Molecules Sungsoo Ahn · Binghong Chen · Tianzhe Wang · Le Song |
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Spotlight
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Mon 2:30 |
Spanning Tree-based Graph Generation for Molecules Sungsoo Ahn · Binghong Chen · Tianzhe Wang · Le Song |
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Poster
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Mon 10:30 |
Chemical-Reaction-Aware Molecule Representation Learning Hongwei Wang · Weijiang Li · Xiaomeng Jin · Kyunghyun Cho · Heng Ji · Jiawei Han · Martin Burke |
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Poster
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Thu 2:30 |
Learning to Extend Molecular Scaffolds with Structural Motifs Krzysztof Maziarz · Henry Jackson-Flux · Pashmina Cameron · Finton Sirockin · Nadine Schneider · Nikolaus Stiefl · Marwin Segler · Marc Brockschmidt |
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Workshop
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EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction Hannes Stärk · Octavian Ganea · Lagnajit Pattanaik · Regina Barzilay · Tommi Jaakkola |
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Workshop
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Pre-training Molecular Graph Representation with 3D Geometry Shengchao Liu · Hanchen Wang · Weiyang Liu · Joan Lasenby · Hongyu Guo · Jian Tang |
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Workshop
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Partial Product Aware Machine Learning on DNA-Encoded Libraries Polina Binder · Meghan Lawler · LaShadric Grady · Neil Carlson · Svetlana Belyanskaya · Joe Franklin · Nicolas Tilmans · Henri Palacci |
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Workshop
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Graph Anisotropic Diffusion for Molecules Ahmed Elhag · Gabriele Corso · Hannes Stärk · Michael Bronstein |
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Workshop
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Evaluating Generalization in GFlowNets for Molecule Design Andrei Nica · Moksh Jain · Emmanuel Bengio · Cheng-Hao Liu · Maksym Korablyov · Michael Bronstein · Yoshua Bengio |
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Workshop
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EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction Hannes Stärk · Octavian Ganea · Lagnajit Pattanaik · Regina Barzilay · Tommi Jaakkola |