Starkly Speaking reading group: Orbv3 and other models in that class.

[Hannes Stärk]

Hi together,

Tomorrow we will have:

Paper:
Orbv3 and other models in that class. What is the state of NN potentials and similar questions. This is the Orb-v3 paper: https://arxiv.org/abs/2504.06231 (Benjamin Rhodes, Sander Vandenhaute, Vaidotas Šimkus, James Gin, Jonathan Godwin, Tim Duignan, Mark Neumann)
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 near SoTA performance across a range of evaluations with a >10x reduction in latency and > 8x reduction in memory. Our experiments systematically traverse this frontier, charting the trade-off induced by roto-equivariance, conservatism and graph sparsity. Contrary to recent literature, we find that non-equivariant, non-conservative architectures can accurately model physical properties, including those which require higher-order derivatives of the potential energy surface.
This model release is guided by the principle that the most valuable foundation models for atomic simulation will excel on all fronts: accuracy, latency and system size scalability. The reward for doing so is a new era of computational chemistry driven by high-throughput and mesoscale all-atom simulations.

Speaker:
Tim Duignan. 

Meeting Details:
Every Monday at 12:00 ET / 9:00 PT / 18:00 CE(S)T.  
https://zoom.us/j/5775722530?pwd=ZzlGTXlDNThhUDZOdU4vN2JRMm5pQT09

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Slack Workspace for discussion and paper voting:
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All information: Schedule of upcoming papers, recordings, etc.:
https://portal.valencelabs.com/starklyspeaking