Bayesian E(3)-equivariant MLPs with joint energy-force NLL loss achieve competitive accuracy while enabling uncertainty-guided active learning, OOD detection, and calibration.
TorchANI: A free and open source PyTorch-based deep learning implementation of t he ANI neural network potentials
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Bayesian E(3)-Equivariant Interatomic Potential with Iterative Restratification of Many-body Message Passing
Bayesian E(3)-equivariant MLPs with joint energy-force NLL loss achieve competitive accuracy while enabling uncertainty-guided active learning, OOD detection, and calibration.