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11 Results
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Poster
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Thu 8:45 |
Provable Adversarial Robustness for Group Equivariant Tasks: Graphs, Point Clouds, Molecules, and More Jan Schuchardt · Yan Scholten · Stephan Günnemann |
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Poster
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Thu 8:45 |
Learning to Group Auxiliary Datasets for Molecule Tinglin Huang · Ziniu Hu · Rex Ying |
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Workshop
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Large-scale Pretraining Improves Sample Efficiency of Active Learning based Molecule Virtual Screening Zhonglin Cao · Simone Sciabola · Ye Wang |
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Workshop
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PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling Seonghwan Seo · Woo Youn Kim |
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Workshop
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Distributed Reinforcement Learning for Molecular Design: Antioxidant case Huanyi Qin · Denis Akhiyarov · Kenneth Chiu · Mauricio Araya-Polo |
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Workshop
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MolSiam: Simple Siamese Self-supervised Representation Learning for Small Molecules Joshua Yao-Yu Lin |
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Workshop
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Synthon Embeddings for Modeling DNA Encoded Libraries Benson Chen · Mohammad Sultan · Theofanis Karaletsos |
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Workshop
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MolSiam: Simple Siamese Self-supervised Representation Learning for Small Molecules Joshua Yao-Yu Lin · Michael Maser · Nathan Frey · Gabriele Scalia · Omar Mahmood · Pedro O. Pinheiro · Ji Won Park · Stephen Ra · Andrew Watkins · Kyunghyun Cho |
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Poster
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Wed 15:00 |
GIMLET: A Unified Graph-Text Model for Instruction-Based Molecule Zero-Shot Learning Haiteng Zhao · Shengchao Liu · Ma Chang · Hannan Xu · Jie Fu · Zhihong Deng · Lingpeng Kong · Qi Liu |
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Poster
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Thu 8:45 |
DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening Bowen Gao · Bo Qiang · Haichuan Tan · Yinjun Jia · Minsi Ren · Minsi Lu · Jingjing Liu · Wei-Ying Ma · Yanyan Lan |
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Workshop
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Searching for High-Value Molecules Using Reinforcement Learning and Transformers Raj Ghugare · Santiago Miret · Adriana Hugessen · Mariano Phielipp · Glen Berseth |