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36 Results
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Workshop
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DiffFit: Differentiable Fitting of Molecule Structures to Cryo-EM Map Deng Luo · Zainab Alsuwaykit · Dawar Khan · Ondrej Strnad · Tobias Isenberg · Ivan Viola |
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Workshop
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Masking in Molecular Graphs Leveraging Reaction Context Jiannan Yang · Veronika Thost · Tengfei Ma |
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Workshop
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Generative Model for Small Molecules with Latent Space RL Fine-Tuning to Protein Targets Ulrich Armel Mbou Sob · Qiulin Li · Miguel Arbesú · Oliver Bent · Andries Smit · Arnu Pretorius |
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Workshop
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QGFN: Controllable Greediness with Action Values Elaine Lau · Stephen Lu · Ling Pan · Doina Precup · Emmanuel Bengio |
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Workshop
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Task Addition in Multi-Task Learning by Geometrical Alignment Soorin Yim · Dae-Woong Jeong · Sung Moon Ko · Sumin Lee · Hyunseung Kim · Chanhui Lee · Sehui Han |
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Workshop
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Ensemble Guidance: Towards Generative 3D SBDD in Bioactive Chemical Spaces Charles Harris · Arian Jamasb · Pietro Lió · Tom Blundell |
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Workshop
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NCIDiff: Non-covalent Interaction-generative Diffusion Model for Improving Reliability of 3D Molecule Generation Inside Protein Pocket Joongwon Lee · Wonho Zhung · Woo Youn Kim |
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Workshop
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NEBULA: Neural Empirical Bayes Under Latent Representations for Efficient and Controllable Design of Molecular Libraries Ewa M. Nowara · Pedro O. Pinheiro · Sai Pooja Mahajan · Omar Mahmood · Andrew Watkins · Saeed Saremi · Michael Maser |
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Workshop
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Sat 1:35 |
Contributed: Lift Your Molecules: Molecular Graph Generation in Latent Euclidean Space Mohamed Amine Ketata |
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Oral
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Tue 2:15 |
Preference Optimization for Molecule Synthesis with Conditional Residual Energy-based Models Songtao Liu · Hanjun Dai · Yue Zhao · Peng Liu |
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Workshop
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Non-Differentiable Diffusion Guidance for Improved Molecular Geometry Yuchen Shen · Chenhao Zhang · Chenghui Zhou · Sijie Fu · Newell Washburn · Barnabás Póczos |
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Poster
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Wed 2:30 |
Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation Zhilin Huang · Ling Yang · Xiangxin Zhou · Chujun Qin · Yijie Yu · Xiawu Zheng · Zikun Zhou · Wentao Zhang · Yu Wang · Wenming Yang |