Cloud-Based Real-Time Molecular Screening Platform with MolFormer

Brian Belgodere, Vijil Chenthamarakshan, Payel Das, Pierre L. Dognin, Toby Kurien, Igor Melnyk, Youssef Mroueh, Inkit Padhi, Mattia Rigotti, Jarret Ross, Yair Schiff, Richard A. Young

Abstract: With the prospect of automating a number of chemical tasks with high fidelity, chemical language processing models are emerging at a rapid speed. Here, we present a cloud-based real-time platform that allows users to virtually screen molecules of interest. For this purpose, molecular embeddings inferred from a recently proposed large chemical language model, named MolFormer, are leveraged. The platform currently supports three tasks: nearest neighbor retrieval, chemical space visualization, and property prediction. Based on the functionalities of this platform and results obtained, we believe that such a platform can play a pivotal role in automating chemistry and chemical engineering research, as well as assist in drug discovery and material design tasks. A demo of our platform is provided at \url{www.ibm.biz/molecular_demo}.