82 citations · 286 across the 9 of their papers we have counts for
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cond-mat.mtrl-sci2025★ 29 cited
Orb-v3: atomistic simulation at scale
Benjamin Rhodes, Sander Vandenhaute, Vaidotas Šimkus +4
We introduce Orb-v3, the next generation of the Orb family of universal interatomic potentials. Models in this family expand the performance-speed-memory Pareto frontier, offering…
cs.LG2025
On the Connection Between Diffusion Models and Molecular Dynamics
Liam Harcombe, Timothy T. Duignan
Neural Network Potentials (NNPs) have emerged as a powerful tool for modelling atomic interactions with high accuracy and computational efficiency. Recently, denoising diffusion mo…
q-bio.BM2025★ 1 cited
Carbonic anhydrase II simulated with a universal neural network potential
Timothy T. Duignan
The carbonic anhydrase II enzyme (CA II) is one of the most significant enzymes in nature, reversibly converting CO to bicarbonate at a remarkable rate. The precise mechanism i…