ATOM is a quasi-equivariant transformer neural operator pretrained on the TG80 dataset that achieves SOTA single-task MD performance and strong zero-shot generalization to unseen molecules and time horizons.
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ATOM: A Pretrained Neural Operator for Multitask Molecular Dynamics
ATOM is a quasi-equivariant transformer neural operator pretrained on the TG80 dataset that achieves SOTA single-task MD performance and strong zero-shot generalization to unseen molecules and time horizons.