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6 Results
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Workshop
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CURATOR: Autonomous Batch Active-Learning Workflow for Catalysts Xin Yang · Renata Sechi · Martin Petersen · Arghya Bhowmik · Heine A. Hansen |
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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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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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Fri 8:50 |
Accelerated Sampling of Rare Events using a Neural Network Bias Potential Xinru Hua · Rasool Ahmad · Jose Blanchet · Wei Cai |
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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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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 |