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This paper proposes a machine-learning architecture that predicts perovskite solar cell performance for materials and device layouts absent from its training data, evaluated on test sets from laboratories the model never saw. The reported gains are modest (about 5% lower error than a gradient-boosted baseline on the default configuration), and the evaluation is limited to one materials domain. For ML readers, the useful part is the design pattern: physics-informed featurization of crystal endpoints and interfaces, combined with a language model for chemical descriptions, to improve out-of-distribution generalization.
Virtual-Alloy Physics-Aware Semantic System for extrapolative prediction of perovskite solar cells
arXiv:2610.18949v1 Announce Type: cross Abstract: Existing machine-learning models for perovskite solar cells struggle to predict devices made from new materials. Most treat device layers as arbitrary categorical labels and represent perovskite absorbers either through featureless composition vectors or through rigid crystal graphs that require a pre-solved unit cell. As a result, they cannot generalize to unrecorded alloys or unfamiliar cell architectures. We present the Virtual-Alloy Physics-Aware Semantic System (V-PaSS), an architecture built around the physical continuity of perovskite solid solutions. V-PaSS represents arbitrary mixed-cation, mixed-halide absorbers by interpolating relaxed crystal graphs of 23 pure $ABX_3$ endpoint compounds via Vegard's law with learned bandgap bowing. For the device stack, it couples layer sequence and cell polarity (n-i-p or p-i-n) with interfacial band offsets and encodes chemical descriptions with a scientific language model. Evaluated under an institution-grouped protocol where test devices come exclusively from unseen laboratories, an untuned default configuration of V-PaSS achieves the lowest error among fourteen tested models (2.861% MAE, a 5.2% relative reduction over a gradient-boosted baseline at 3.017%, and outperforming the best tuned benchmark at 2.912%). V-PaSS pulls furthest ahead where test devices differ most from training: reducing error by 15.7-19.0% on unseen absorber alloys, by 16.1% on mixed absorbers from new laboratories, and widening its lead over the baseline by 3.6$\times$ on devices with unobserved transport layers. Combined with tree ensembles, V-PaSS sets a new state of the art across all five benchmark splits.
Abstract:Existing machine-learning models for perovskite solar cells struggle to predict devices made from new materials. Most treat device layers as arbitrary categorical labels and represent perovskite absorbers either through featureless composition vectors or through rigid crystal graphs that require a pre-solved unit cell. As a result, they cannot generalize to unrecorded alloys or unfamiliar cell architectures. We present the Virtual-Alloy Physics-Aware Semantic System (V-PaSS), an architecture built around the physical continuity of perovskite solid solutions. V-PaSS represents arbitrary mixed-cation, mixed-halide absorbers by interpolating relaxed crystal graphs of 23 pure $ABX_3$ endpoint compounds via Vegard's law with learned bandgap bowing. For the device stack, it couples layer sequence and cell polarity (n-i-p or p-i-n) with interfacial band offsets and encodes chemical descriptions with a scientific language model. Evaluated under an institution-grouped protocol where test devices come exclusively from unseen laboratories, an untuned default configuration of V-PaSS achieves the lowest error among fourteen tested models (2.861% MAE, a 5.2% relative reduction over a gradient-boosted baseline at 3.017%, and outperforming the best tuned benchmark at 2.912%). V-PaSS pulls furthest ahead where test devices differ most from training: reducing error by 15.7-19.0% on unseen absorber alloys, by 16.1% on mixed absorbers from new laboratories, and widening its lead over the baseline by 3.6$\times$ on devices with unobserved transport layers. Combined with tree ensembles, V-PaSS sets a new state of the art across all five benchmark splits.
Materials Science (cond-mat.mtrl-sci); Machine Learning (cs.LG)
arXiv:2610.18949 [cond-mat.mtrl-sci]
(or arXiv:2610.18949v1 [cond-mat.mtrl-sci] for this version)
https://doi.org/10.48550/arXiv.2610.18949 Focus to learn more arXiv-issued DOI via DataCite
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