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20232026
most citedET-Flow: Equivariant Flow-Matching for Molecular Conformer Generation

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physics.chem-ph2023★ 1 cited

Role of Structural and Conformational Diversity for Machine Learning Potentials

Nikhil Shenoy, Prudencio Tossou, Emmanuel Noutahi +3

In the field of Machine Learning Interatomic Potentials (MLIPs), understanding the intricate relationship between data biases, specifically conformational and structural diversity,…