Cloud-Based Real-Time Molecular Screening Platform with MolFormer
This platform assists researchers in drug discovery and material design by providing automated virtual screening tools.
The authors developed a cloud-based platform for real-time molecular screening using MolFormer embeddings, enabling tasks like nearest neighbor retrieval, chemical space visualization, and property prediction to automate chemistry and chemical engineering research.
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}.