HorizON: A Multi-Horizon Deep Operator Network for Property Prediction of Organic Battery Stacks
Organizations: University of Bayreuth, Faculty of Engineering Science, Universitätsstraße 30, 95447 Bayreuth, Germany · University of Bayreuth, Bavarian Center for Battery Technology (BayBatt), Universitätsstraße 30, 95447 Bayreuth, Germany · Digital R&D, Covestro Deutschland AG, Kaiser-Wilhelm-Allee 60, 51373 Leverkusen, Germany
Abstract
Transition-metal-based batteries rely on critical elements such as lithium, cobalt, and nickel. Their extraction creates environmental and supply-chain challenges. Organic electrode materials (OEMs) reduce this reliance and provide broad molecular tunability. However, OEM-based batteries still show limited long-term cycling stability. Their design also requires the joint optimization of coupled metrics such as voltage, specific capacity, capacity retention, and energy density. These metrics depend on the full battery stack and on the interactions among its components rather than on the active material alone. In our previous work, we developed a data-fusion multi-task framework for average discharge voltage and first-cycle specific capacity. Both targets are single-valued. Here, we extend that framework to multi-horizon prediction by predicting a property at every cycle of a discharge trajectory rather than at a single cycle. Our multi-fidelity and Multi-horizon Deep Operator Network learns DFT redox potentials and cycle-dependent specific-capacity trajectories within one model. We train it on complete battery-stack representations and usage conditions, so it learns battery-stack interactions rather than cathode-only effects. This framework supports long-term property prediction, inverse design, and process optimization for organic battery systems.
Figures & tables
| Property | Subset | Cycle | Method | Data pts. | # Cathodes | # Electrolytes | Range | Fidelity |
| Capacity | Full-stack a | many | Exp. | 457 a | 18 | 6 | [ , ] | High |
| Active material b | 1st | Semi-Exp. c | 217 | 217 | — | [ , ] | Medium | |
| Theoretical b | — | Faraday | 130 | 130 | — | [ , ] | Low | |
| Voltage | Active material b,d | 1st | Semi-Exp. c | 197 | 197 | — | [ , ] | Medium |
| Redox potential d | — | DFT | 67 e | 45 e | — | [ , ] | Medium | |
| Total | 1068 | 607 | 6 | |||||
Materials Property Prediction
Materials property prediction uses data and physical models to estimate how composition, structure, and processing determine a material’s behavior.
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