no code implementations • 30 Oct 2023 • Nikhil Shenoy, Prudencio Tossou, Emmanuel Noutahi, Hadrien Mary, Dominique Beaini, Jiarui Ding
In the field of Machine Learning Interatomic Potentials (MLIPs), understanding the intricate relationship between data biases, specifically conformational and structural diversity, and model generalization is critical in improving the quality of Quantum Mechanics (QM) data generation efforts.
