Anytime recursive best-first search for bounding marginal map
Radu Marinescu, Akihiro Kishimoto, et al.
AAAI 2019
This paper focuses on the task of recommending to the chemist candidate molecules (reactants) necessary to synthesize a given target molecule (product), which is a novel application as well as an important step for the chemist to find a synthesis route to generate the product. We formulate this task as a link-prediction problem over a so-called Network of Organic Chemistry (NOC) that we have constructed from 8 million chemical reactions described in the US patent literature between 1976 and 2013. We leverage state-of-the-art factorization algorithms for recommender systems to solve this task. Our empirical evaluation demonstrates that Factorization Machines, trained with chemistry-specific knowledge, outperforms current methods based on similarity of chemical structures.
Radu Marinescu, Akihiro Kishimoto, et al.
AAAI 2019
Djallel Bouneffouf, Charu Aggarwal, et al.
IJCNN 2020
Akihiro Kishimoto, Beat Buesser, et al.
AAAI 2018
Beat Buesser, Sotiris E. Pratsinis
AIChE 2015