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Physical Consistency Bridges Heterogeneous Data in Molecular Multi-Task Learning Yuxuan Ren Dihan Zheng Chang-Shu Liu Peiran Jin Yu Shi Lin Huang Jiyan He Shengjie Luo Tao Qin Tie-Yan Liu AI4CE 25 1 0 14 Oct 2024
On the design space between molecular mechanics and machine learning force fields Yuanqing Wang Kenichiro Takaba Michael S. Chen Marcus Wieder Yuzhi Xu ... Kyunghyun Cho Joe G. Greener Peter K. Eastman Stefano Martiniani M. Tuckerman AI4CE 29 4 0 03 Sep 2024
Physics-Informed Weakly Supervised Learning for Interatomic Potentials Makoto Takamoto Viktor Zaverkin Mathias Niepert AI4CE 52 0 0 23 Jul 2024
Nutmeg and SPICE: Models and Data for Biomolecular Machine Learning Peter K. Eastman Benjamin P. Pritchard J. Chodera T. Markland 22 10 0 18 Jun 2024
$Diffusion Models in $\textit{De Novo}$ Drug Design$ Diffusion Models in $\textit{De Novo}$ Drug Design Amira Alakhdar Barnabás Póczos Newell Washburn MedIm 21 11 0 07 Jun 2024
FeNNol: an Efficient and Flexible Library for Building Force-field-enhanced Neural Network Potentials Thomas Plé Olivier Adjoua Louis Lagardère Jean‐Philip Piquemal 19 7 0 02 May 2024
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ZnTrack -- Data as Code Fabian Zills M. Schäfer S. Tovey Johannes Kästner Christian Holm 25 1 0 19 Jan 2024
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Gradual Optimization Learning for Conformational Energy Minimization Artem Tsypin L. Ugadiarov Kuzma Khrabrov Alexander Telepov Egor Rumiantsev Alexey Skrynnik Aleksandr I. Panov Dmitry Vetrov E. Tutubalina Artur Kadurin 13 1 0 05 Nov 2023
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From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction Nima Shoghi Adeesh Kolluru John R. Kitchin Zachary W. Ulissi C. L. Zitnick Brandon M. Wood AI4CE 17 30 0 25 Oct 2023
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TensorNet: Cartesian Tensor Representations for Efficient Learning of Molecular Potentials Guillem Simeon Gianni de Fabritiis 11 43 0 10 Jun 2023
CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning Colin A. Grambow Hayley Weir Christian N Cunningham Tommaso Biancalani Kangway V Chuang 13 3 0 14 May 2023
Scaling the leading accuracy of deep equivariant models to biomolecular simulations of realistic size Albert Musaelian A. Johansson Simon L. Batzner Boris Kozinsky 14 48 0 20 Apr 2023
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