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7 Results
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Workshop
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Capturing Protein Dynamics: Encoding Temporal and Spatial Dynamics from Molecular Dynamics Simulations Vignesh Bhethanabotla · Amin Tavakoli · Anima Anandkumar · William Goddard |
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Poster
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Wed 11:00 |
Generative Modeling of Molecular Dynamics Trajectories Bowen Jing · Hannes Stärk · Tommi Jaakkola · Bonnie Berger |
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Workshop
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Efficient Autoencoder Pipeline for Discovering High Entropy Alloys with Molecular Dynamics Data Amirhossein Naghdi Dorabati · Grzegorz Kaszuba · Stefanos Papanikolaou · Andrzej Jaszkiewicz · Piotr Sankowski |
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Workshop
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BoostMD: Accelerated Molecular Sampling Leveraging ML Force Field Features Lars L Schaaf · Ilyes Batatia · Jules Tilly · Tom Barrett |
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Workshop
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Dynamic Beam Enumeration: A Bridge Between Generative Molecular Design and Library Screening Victoire Lang · Jeff Guo · Philippe Schwaller |
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Workshop
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ML Force Fields for Computational NMR Spectra of Dynamic Materials across Time-Scales Lars L Schaaf · Benjamin Rhodes · Mary Zick · Suzi Pugh · Jordon Hilliard · Shivani Sharma · Casey Wade · Phillip Milner · Gabor Csanyi · Alex Forse |
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Workshop
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Fine-tuning Foundation Models for Molecular Dynamics: A Data-Efficient Approach with Random Features Pietro Novelli · Luigi Bonati · Pedro J. Buigues · Giacomo Meanti · Lorenzo Rosasco · Michele Parrinello · Massimiliano Pontil |