Apparatus and methods for discovery, optimization, selection, and synthesis of high-efficiency transparent opv donor-acceptor pairs

An apparatus for identifying an organic photovoltaic film material composition comprising at least one donor material and at least one acceptor material, the apparatus comprising:

• (a) a preprocessing module configured to receive material data associated with candidate donor materials and candidate acceptor materials, the material data including molecular graphs or molecular strings, spectral data, and textual data, wherein the preprocessing module is further configured to normalize the material data;
• (b) a candidate reduction module configured to reduce a candidate space of candidate donor materials, candidate acceptor materials, or donor-acceptor material compositions before graph neural network processing, thereby producing a reduced candidate set;
• (c) an embedding module configured to evaluate the reduced candidate set, the embedding module comprising a graph neural network configured to generate first embeddings from molecular graphs or molecular strings and spectral data for at least a subset of candidates in the reduced candidate set, and a large language model configured to generate second embeddings from textual data;
• (d) a fusion module configured to form multimodal embeddings by combining the first embeddings and the second embeddings;
• (e) an optimization module configured to evaluate the multimodal embeddings with respect to a multi-objective function comprising at least increasing luminance utilization efficiency (LUE) and maintaining or increasing average visible transmittance (AVT);
• (f) a selector configured to select at least one donor-acceptor material composition based on outputs of the optimization module;
• and
• (g) a synthesis interface configured to generate synthesis instructions for fabricating a thin film using the selected donor-acceptor material composition.