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33 Results
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Diffusion-based Molecule Generation with Informative Prior Bridges Chengyue Gong · Lemeng Wu · Xingchao Liu · Mao Ye · Qiang Liu |
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Improving Molecule Properties Through 2-Stage VAE Chenghui Zhou · Barnabas Poczos |
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Retrosynthesis Prediction Revisited Hongyu Tu · Shantam Shorewala · Tengfei Ma · Veronika Thost |
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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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Retrieval-based Controllable Molecule Generation Jack Wang · Weili Nie · Zhuoran Qiao · Chaowei Xiao · Richard Baraniuk · Anima Anandkumar |
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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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Equivariant 3D-Conditional Diffusion Models for Molecular Linker Design Ilia Igashov · Hannes Stärk · Clément Vignac · Victor Garcia Satorras · Pascal Frossard · Max Welling · Michael Bronstein · Bruno Correia |
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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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Substructure-Atom Cross Attention for Molecular Representation Learning Jiye Kim · Seungbeom Lee · Dongwoo Kim · Sungsoo Ahn · Jaesik Park |
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An Empirical Evaluation of Zeroth-Order Optimization Methods on AI-driven Molecule Optimization Elvin Lo · Pin-Yu Chen |
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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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Meta-learning Adaptive Deep Kernel Gaussian Processes for Molecular Property Prediction Wenlin Chen · Austin Tripp · José Miguel Hernández-Lobato |