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12 Results
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Poster
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Wed 14:00 |
Does GNN Pretraining Help Molecular Representation? Ruoxi Sun · Hanjun Dai · Adams Wei Yu |
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Workshop
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A 3D-Shape Similarity-based Contrastive Approach to Molecular Representation Learning Austin Atsango · Nathaniel Diamant · Ziqing Lu · Tommaso Biancalani · Gabriele Scalia · Kangway Chuang |
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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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Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation Han Huang · Leilei Sun · Bowen Du · Weifeng Lv |
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Workshop
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Fast protein structure searching using structure graph embeddings Joe Greener · Kiarash Jamali |
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Poster
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Thu 14:00 |
Modular Flows: Differential Molecular Generation Yogesh Verma · Samuel Kaski · Markus Heinonen · Vikas Garg |
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Workshop
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RLCG: When Reinforcement Learning Meets Coarse Graining Shenghao Wu · Tianyi Liu · Zhirui Wang · Wen Yan · Yingxiang Yang |
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Workshop
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Chemistry Guided Molecular Graph Transformer Peisong Niu · Tian Zhou · Qingsong Wen · Liang Sun · Tao Yao |
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Workshop
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Modular Flows: Differential Molecular Generation Yogesh Verma · Samuel Kaski · Markus Heinonen · Vikas Garg |
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Poster
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Wed 9:00 |
ComENet: Towards Complete and Efficient Message Passing for 3D Molecular Graphs Limei Wang · Yi Liu · Yuchao Lin · Haoran Liu · Shuiwang Ji |
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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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Workshop
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GraphCG: Unsupervised Discovery of Steerable Factors in Graphs Shengchao Liu · Chengpeng Wang · Weili Nie · Hanchen Wang · Jiarui Lu · Bolei Zhou · Jian Tang |