Designing catalysts with deep generative models and computational data. A case study for Suzuki cross coupling reactions.

ABSTRACT: The need for more efficient catalytic processes is ever-growing, and so are the costs associated with experimentally searching chemical space to find new promising catalysts. Despite the consolidated use of density functional theory (DFT) and other atomistic models for virtually screening molecules based on their simulated performance, data-driven approaches are rising as indispensable tools for designing and improving catalytic processes. Here, we present a deep learning model capable of generating new catalyst-ligand candidates by self-learning meaningful structural features solely from their language representation and computed binding energies. We train a recurrent neural network-based Variational Autoencoder (VAE) to compress the molecular representation of the catalyst into a lower d

SUBMITTER: Schilter O 

PROVIDER: S-EPMC10259369 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature