CrystalJev: calibrated foundation-model probabilities decide what to compute next in materials discovery
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Abstract (arXiv)
Atomistic foundation models screen hypothetical crystals by thresholding predicted energies, an output that states neither how likely a candidate is to be stable nor whether more computation would change the decision. CrystalJev reads one forward pass of a frozen potential on the unrelaxed structure and returns calibrated probabilities, conformal guarantees and a rule for escalating candidates to relaxation or density-functional theory (DFT). Across 65 Matbench Discovery models, threshold calls hide cost assumptions, and ordering slower computation by its value for the decision, rather than by probability, recovers most of its benefit at a tenth of its cost. In a registered prospective test with 2,100 DFT calculations on ionic substitutions, forecasts calibrated on existing data over-stated the stable fraction of new candidates by 0.9--2.2 percentage points, because the population had shifted, not the labelling protocol; a few hundred labels from the new pool removed this bias more reliably than label-free corrections.
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References · 8
- 2025UMA: A Family of Universal Models for Atomscited by 105
- 2020Thinking Fast and Slow in AIcited by 70
- 2022Selection by Prediction with Conformal p-valuescited by 69
- 2022Materials Property Prediction with Uncertainty Quantification: A Benchmark Studycited by 15
- 2025MatterTune: An Integrated, User-Friendly Platform for Fine-Tuning Atomistic Foundation Models to Accelerate Materials Simulation and Discoverycited by 5
- 2026Crys-JEPA: Accelerating Crystal Discovery via Embedding Screening and Generative Refinementcited by 4
- 2026Knowing when to trust machine-learned interatomic potentialscited by 3
- 2025When Active Learning Fails, Uncalibrated Out of Distribution Uncertainty Quantification Might Be the Problemcited by 2
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