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Workshop
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Structure-based and leakage-free data splits for rigorous protein function evaluation
Charlotte Rochereau · Mohammed AlQuraishi · Arthur Valentin · Gergo Nikolenyi
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Poster
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Tue 8:45
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Pre-Training Protein Encoder via Siamese Sequence-Structure Diffusion Trajectory Prediction
Zuobai Zhang · Minghao Xu · Aurelie Lozano · Vijil Chenthamarakshan · Payel Das · Jian Tang
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Workshop
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Extracting human interpretable structure-property relationships in chemistry using XAI and large language models
Geemi Wellawatte · Philippe Schwaller
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Poster
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Wed 15:00
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Towards Semi-Structured Automatic ICD Coding via Tree-based Contrastive Learning
Chang Lu · Chandan Reddy · Ping Wang · Yue Ning
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Workshop
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Towards Joint Sequence-Structure Generation of Nucleic Acid and Protein Complexes with SE(3)-Discrete Diffusion
Alex Morehead · Jeffrey Ruffolo · Aadyot Bhatnagar · Ali Madani
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Poster
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Tue 15:15
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Large language models transition from integrating across position-yoked, exponential windows to structure-yoked, power-law windows
David Skrill · Samuel Norman-Haignere
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Workshop
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Structure-Conditioned Generative Models for De Novo Ligand Generation: A Pharmacophore Assessment
Shannon Smith · Leo Gendelev · Kangway Chuang · Seth Harris
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Workshop
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Unexplored regions of the protein sequence-structure map revealed at scale by a library of “foldtuned” language models
Arjuna Subramanian · Matt Thomson
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Workshop
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Frame2seq: structure-conditioned masked language modeling for protein sequence design
Deniz Akpinaroglu · Kosuke Seki · Eleanor Zhu · Tanja Kortemme
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Workshop
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PoseCheck: Generative Models for 3D Structure-based Drug Design Produce Unrealistic Poses
Charles Harris · Kieran Didi · Arian Jamasb · Chaitanya K. Joshi · Simon Mathis · Pietro Lió · Tom Blundell
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Workshop
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STRIDE: Structure-guided Generation for Inverse Design of Molecules
Shehtab Zaman · Denis Akhiyarov · Mauricio Araya-Polo · Kenneth Chiu
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Poster
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Thu 8:45
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Graph-Structured Gaussian Processes for Transferable Graph Learning
Jun Wu · Lisa Ainsworth · Andrew Leakey · Haixun Wang · Jingrui He
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