Universal Machine-learning Molecular Dynamics at the Speed of Empirical Potentials

No interatomic potential has offered universality across chemistry, near-first-principles accuracy and the speed of empirical potentials at once.

No interatomic potential has offered universality across chemistry, near-first-principles accuracy and the speed of empirical potentials at once. Here we introduce DPA4C, an equivariant potential whose architecture and compressed CUDA operators are co-designed under deployment…