SCALE: Simulation-Calibrated Amortized Learning for Energy Materials (A hybrid architecture connecting deterministic modeling, real-world data, and transformer-scale inference for accelerated energy-materials discovery)

arXiv:2609.22233v1 Announce Type: new Abstract: Energy systems face converging pressures for security, affordability, resilience, and sustainability, creating a need for faster discovery of deployable energy materials. Here we introduce SCALE (Simulation-Calibrated Amortized Learning for Energy Materials), a physics-grounded, real-world-data-calibrated learning architecture that connects deterministic scientific operators, experimental calibration, expanded calibrated label generation, and transformer-scale inference. SCALE converts selected high-cost mechanistic computation and measured evidence into reusable models for rapid screening, ranking, inverse design, and active learning. We formulate the framework, identify ten method-based application regimes, and demonstrate SCALE for solid-state metal-hydride hydrogen-storage capacity prediction. In this implementation, a hydride phase-equilibrium capacity operator is calibrated against 381 measured ML-HydPARK capacity anchors and used to generate 5,000 candidate-condition-prototype teacher labels. A crystallographically anchored periodic-graph representation preserves atomic sites, periodic neighbor relationships, and local metal environments absent from formula-only encodings. An edge-biased graph transformer with 2.90 million parameters reproduces calibrated teacher labels with five-fold surrogate fidelity of MAE 0.0582 wt% H2, RMSE 0.0833 wt% H2, R2 = 0.9927, and Pearson r = 0.9963. Post hoc attention analysis suggests that SCALE learns chemically organized element groupings and metal-metal relationships consistent with established hydride chemistry, without chemistry-group labels as supervision. Once trained, SCALE shifts million-candidate evaluation from repeated deterministic workflow execution to batched learned inference, reducing per-candidate screening cost by approximately 10^7-10^8 while retaining links to simulation and experimental evidence.

Abstract:Energy systems face converging pressures for security, affordability, resilience, and sustainability, creating a need for faster discovery of deployable energy materials. Here we introduce SCALE (Simulation-Calibrated Amortized Learning for Energy Materials), a physics-grounded, real-world-data-calibrated learning architecture that connects deterministic scientific operators, experimental calibration, expanded calibrated label generation, and transformer-scale inference. SCALE converts selected high-cost mechanistic computation and measured evidence into reusable models for rapid screening, ranking, inverse design, and active learning. We formulate the framework, identify ten method-based application regimes, and demonstrate SCALE for solid-state metal-hydride hydrogen-storage capacity prediction. In this implementation, a hydride phase-equilibrium capacity operator is calibrated against 381 measured ML-HydPARK capacity anchors and used to generate 5,000 candidate-condition-prototype teacher labels. A crystallographically anchored periodic-graph representation preserves atomic sites, periodic neighbor relationships, and local metal environments absent from formula-only encodings. An edge-biased graph transformer with 2.90 million parameters reproduces calibrated teacher labels with five-fold surrogate fidelity of MAE 0.0582 wt% H2, RMSE 0.0833 wt% H2, R2 = 0.9927, and Pearson r = 0.9963. Post hoc attention analysis suggests that SCALE learns chemically organized element groupings and metal-metal relationships consistent with established hydride chemistry, without chemistry-group labels as supervision. Once trained, SCALE shifts million-candidate evaluation from repeated deterministic workflow execution to batched learned inference, reducing per-candidate screening cost by approximately 10^7-10^8 while retaining links to simulation and experimental evidence.

Machine Learning (cs.LG); Materials Science (cond-mat.mtrl-sci)

arXiv:2609.22233 [cs.LG]

(or arXiv:2609.22233v1 [cs.LG] for this version)

https://doi.org/10.48550/arXiv.2609.22233 Focus to learn more arXiv-issued DOI via DataCite (pending registration)

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SCALE: Simulation-Calibrated Amortized Learning for Energy Materials (A hybrid architecture connecting deterministic modeling, real-world data, and transformer-scale inference for accelerated energy-materials discovery)

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