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11 Results
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Poster
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Tue 15:15 |
Implicit Transfer Operator Learning: Multiple Time-Resolution Models for Molecular Dynamics Mathias Schreiner · Ole Winther · Simon Olsson |
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Workshop
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Accelerated Modelling of Interfaces for Electronic Devices using Graph Neural Networks Pratik Brahma · Krishnakumar Bhattaram · Sayeef Salahuddin |
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Workshop
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Latent Space Simulator for Unveiling Molecular Free Energy Landscapes and Predicting Transition Dynamics Simon Dobers · Simon Dobers · Hannes Stärk · Xiang Fu · Dominique Beaini · Stephan Günnemann |
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Poster
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Wed 8:45 |
Timewarp: Transferable Acceleration of Molecular Dynamics by Learning Time-Coarsened Dynamics Leon Klein · Andrew Foong · Tor Fjelde · Bruno Mlodozeniec · Marc Brockschmidt · Sebastian Nowozin · Frank Noe · Ryota Tomioka |
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Workshop
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DynamicsDiffusion: Generating and Rare Event Sampling of Molecular Dynamic Trajectories Using Diffusion Models Magnus Petersen · Gemma Roig · Gemma Roig · Roberto Covino · Roberto Covino |
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Workshop
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Active learning for excited states dynamics simulations to discover molecular degradation pathways Chen Zhou · Prashant Kumar · Daniel Escudero · Pascal Friederich |
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Workshop
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AbLEF: Antibody Language Ensemble Fusion for thermodynamically empowered property predictions Zachary Rollins · Talal Widatalla · Andrew Waight · Alan Cheng · Essam Metwally |
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Workshop
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Fri 15:00 |
Learning Interatomic Potentials at Multiple Scales Xiang Fu · Albert Musaelian · Anders Johansson · Tommi Jaakkola · Boris Kozinsky |
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Workshop
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Eco-Comp: Towards Responsible Computing in Materials Science Sai S Lingampalli · El Tayeb Bentria · Fadwa El Mellouhi |
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Workshop
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DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model Wei Lu · Jixian Zhang · Huang Weifeng · Ziqiao Zhang · Chengtao Li · Shuangjia Zheng |
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Workshop
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Fri 14:40 |
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations Vaibhav Bihani · UTKARSH PRATIUSH · Sajid Mannan · Tao Du · Zhimin Chen · Santiago Miret · Matthieu Micoulaut · Morten Smedskjaer · Sayan Ranu · N M Anoop Krishnan |