Seung Gu Kang, Jeff Weber, et al.
ACS Fall 2023
The experimental execution of chemical reactions is a context-dependent and time-consuming process, often solved using the experience collected over multiple decades of laboratory work or searching similar, already executed, experimental protocols. Although data-driven schemes, such as retrosynthetic models, are becoming established technologies in synthetic organic chemistry, the conversion of proposed synthetic routes to experimental procedures remains a burden on the shoulder of domain experts. In this work, we present data-driven models for predicting the entire sequence of synthesis steps starting from a textual representation of a chemical equation, for application in batch organic chemistry. We generated a data set of 693,517 chemical equations and associated action sequences by extracting and processing experimental procedure text from patents, using state-of-the-art natural language models. We used the attained data set to train three different models: a nearest-neighbor model based on recently-introduced reaction fingerprints, and two deep-learning sequence-to-sequence models based on the Transformer and BART architectures. An analysis by a trained chemist revealed that the predicted action sequences are adequate for execution without human intervention in more than 50% of the cases.
Seung Gu Kang, Jeff Weber, et al.
ACS Fall 2023
Teng Xiao, Huaisheng Zhu, et al.
ICML 2024
Natalia Martinez Gil, Dhaval Patel, et al.
UAI 2024
Thomas Bohnstingl, Ayush Garg, et al.
ICASSP 2022