Temperature-Driven Sequential Modeling for the Prediction of Annual Power Conversion Efficiency Profiles of Organic Photovoltaic Materials: Douala Case Study

arXiv:2608.11261v1 Announce Type: cross Abstract: Organic photovoltaic (OPV) materials are promising candidates for distributed solar energy in tropical regions, yet existing virtual screening tools report static power conversion efficiency (PCE) values at standard testing conditions (STC) that fail to capture the temperature-driven performance degradation experienced under real deployment conditions. Here we introduce a Climate-Native computational framework that forecasts the annual PCE profile of OPV donor molecules under geographically realistic operating conditions. The framework combines GFN2-xTB molecular dynamics with an equivariant graph neural network surrogate (268 Neyman-stratified CEP molecules; 120,600 training geometries; sim 1050imes speedup over explicit quantum chemistry) and sequential deep learning models trained on annual time series anchored in NASA POWER climate data for Douala, Cameroon, and validated by zero-shot transfer to Yaounde and Maroua. Applied to sim 30,000 molecules from the Harvard Clean Energy Project (CEP) and validated against 350 HOPV15 experimental device measurements, the framework demonstrates that sequential models trained on full molecular dynamics trajectories outperform time-averaged baselines (35%-48% relative MAE improvement over static baselines), confirming that thermal conformational dynamics carry information beyond mean geometry. We further introduce a seasonal stability score that reranks OPV candidates by performance consistency under tropical conditions, identifying molecules whose deployment suitability differs substantially from their static PCE ranking.

Source: arXiv cs.LG | 2026-08-13