Boosting Heterogeneous Catalyst Discovery by Structurally Constrained Deep Learning Models. - Alexey N. Korovin; Innokentiy S. Humonen; Artem I. Samtsevich; Roman A. Eremin; Artem I. Vasilyev; Vladimir D. Lazarev; Semen A. Budennyy (CoRR, 2022)