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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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Workshop
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Supervised Pretraining for Molecular Force Fields and Properties Prediction Xiang Gao · Weihao Gao · Wenzhi Xiao · Zhirui Wang · Chong Wang · Liang Xiang |
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Workshop
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Predicting electrolyte solution properties by combining neural network accelerated molecular dynamics and continuum solvent theory. Timothy T Duignan · Junji Zhang · Joshua Pagotto |
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Workshop
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Learning from physics-based features improves protein property prediction Amy Wang · Ava Soleimany · Alex X Lu · Kevin Yang |
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Workshop
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Pre-training via Denoising for Molecular Property Prediction Sheheryar Zaidi · Michael Schaarschmidt · James Martens · Hyunjik Kim · Yee Whye Teh · Alvaro Sanchez Gonzalez · Peter Battaglia · Razvan Pascanu · Jonathan Godwin |
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Poster
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Wed 14:00 |
Injecting Domain Knowledge from Empirical Interatomic Potentials to Neural Networks for Predicting Material Properties Zeren Shui · Daniel Karls · Mingjian Wen · ilia Nikiforov · Ellad Tadmor · George Karypis |
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Poster
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Thu 9:00 |
Periodic Graph Transformers for Crystal Material Property Prediction Keqiang Yan · Yi Liu · Yuchao Lin · Shuiwang Ji |
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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 |
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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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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 |