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10 Results
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Workshop
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Meta-learning Adaptive Deep Kernel Gaussian Processes for Molecular Property Prediction Wenlin Chen · Austin Tripp · José Miguel Hernández-Lobato |
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Poster
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Learning Substructure Invariance for Out-of-Distribution Molecular Representations Nianzu Yang · Kaipeng Zeng · Qitian Wu · Xiaosong Jia · Junchi Yan |
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Workshop
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Learning Regularized Positional Encoding for Molecular Prediction Xiang Gao · Weihao Gao · Wenzhi Xiao · Zhirui Wang · Chong Wang · Liang Xiang |
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Workshop
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Assessing multi-objective optimization of molecules with genetic algorithms against relevant baselines Nathanael Kusanda · Gary Tom · Riley Hickman · AkshatKumar Nigam · Kjell Jorner · Alan Aspuru-Guzik |
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Workshop
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Substructure-Atom Cross Attention for Molecular Representation Learning Jiye Kim · Seungbeom Lee · Dongwoo Kim · Sungsoo Ahn · Jaesik Park |
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Affinity Workshop
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CLOOME: Contrastive Learning for Molecule Representation with Microscopy Images and Chemical Structures Ana Sánchez Fernández · Elisabeth Rumetshofer · Sepp Hochreiter · Günter Klambauer |
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Workshop
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Conformer Search Using SE3-Transformers and Imitation Learning Luca Thiede · Santiago Miret · Krzysztof Sadowski · Haoping Xu · Mariano Phielipp · Alan Aspuru-Guzik |
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Poster
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TANKBind: Trigonometry-Aware Neural NetworKs for Drug-Protein Binding Structure Prediction Wei Lu · Qifeng Wu · Jixian Zhang · Jiahua Rao · Chengtao Li · Shuangjia Zheng |
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Poster
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Wed 14:00 |
Trajectory balance: Improved credit assignment in GFlowNets Nikolay Malkin · Moksh Jain · Emmanuel Bengio · Chen Sun · Yoshua Bengio |
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Workshop
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MoleculeCLIP: Learning Transferable Molecule Multi-Modality Models via Natural Language Shengchao Liu · Weili Nie · Chengpeng Wang · Jiarui Lu · Zhuoran Qiao · Ling Liu · Jian Tang · Anima Anandkumar · Chaowei Xiao |