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arXiv · 2208.06665

Cloud-Based Real-Time Molecular Screening Platform with MolFormer

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

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Brian Belgodere, Vijil Chenthamarakshan, Payel Das, Pierre Dognin, Toby Kurien, Igor Melnyk, Youssef Mroueh, Inkit Padhi, Mattia Rigotti, Jarret Ross, Yair Schiff, Richard A. Young. 2022-08-13. Cloud-Based Real-Time Molecular Screening Platform with MolFormer. https://arxiv.org/abs/2208.06665

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