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Poster
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Wed 4:30
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Surface-VQMAE: Vector-quantized Masked Auto-encoders on Molecular Surfaces
Fang Wu · Stan Z Li
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Workshop
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Bayesian Optimization for the Discovery of Redox Active Quinones
Giacomo De Gobbi · Reyhan Yagmur · Janine Maier · Stefan Spirk · Robert Peharz
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Poster
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Wed 4:30
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UniCorn: A Unified Contrastive Learning Approach for Multi-view Molecular Representation Learning
Shikun Feng · Yuyan Ni · Li · Yanwen Huang · Zhiming Ma · Wei-Ying Ma · Yanyan Lan
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Poster
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Thu 2:30
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Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design
Leo Klarner · Tim G. J. Rudner · Garrett Morris · Charlotte Deane · Yee-Whye Teh
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Poster
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Tue 4:30
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Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning
Xiangzhe Kong · Wenbing Huang · Yang Liu
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Workshop
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Enhancing Peak Assignment in CNMR Spectroscopy: A Novel Approach Using Multimodal Alignment
Hao Xu · Zhengyang Zhou · Pengyu Hong
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Poster
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Tue 2:30
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GeoMFormer: A General Architecture for Geometric Molecular Representation Learning
Tianlang Chen · Shengjie Luo · Di He · Shuxin Zheng · Tie-Yan Liu · Liwei Wang
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Workshop
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Efficient 3D Molecular Generation with Flow Matching and Scale Optimal Transport
Ross Irwin · Alessandro Tibo · Jon Paul Janet · Simon Olsson
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Poster
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Wed 2:30
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Re-Dock: Towards Flexible and Realistic Molecular Docking with Diffusion Bridge
Yufei Huang · Odin Zhang · Lirong Wu · Cheng Tan · Haitao Lin · Zhangyang Gao · Siyuan Li · Stan Z Li
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Workshop
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MolGene-E: Inverse Molecular Design to Modulate Single Cell Transcriptomics
Rahul Ohlan · Raswanth Murugan · Li Xie · Mohammadsadeq Mottaqi · Shuo Zhang · Lei Xie
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Workshop
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Learning Long Timescale in Molecular Dynamics by Nano-GPT
Yuan Yao · wenqi zeng
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Poster
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Thu 4:30
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Conditional Normalizing Flows for Active Learning of Coarse-Grained Molecular Representations
Henrik Schopmans · Pascal Friederich
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