Brian M. Belgodere, V. Chenthamarakshan, Payel Das, Pierre L. Dognin, Toby Kurien, Igor Melnyk, Youssef Mroueh, Inkit Padhi, Mattia Rigotti, Jarret Ross, Yair Schiff, R. Young
{"title":"基于云的MolFormer实时分子筛选平台","authors":"Brian M. Belgodere, V. Chenthamarakshan, Payel Das, Pierre L. Dognin, Toby Kurien, Igor Melnyk, Youssef Mroueh, Inkit Padhi, Mattia Rigotti, Jarret Ross, Yair Schiff, R. Young","doi":"10.48550/arXiv.2208.06665","DOIUrl":null,"url":null,"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}.","PeriodicalId":74091,"journal":{"name":"Machine learning and knowledge discovery in databases : European Conference, ECML PKDD ... : proceedings. ECML PKDD (Conference)","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2022-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"Cloud-Based Real-Time Molecular Screening Platform with MolFormer\",\"authors\":\"Brian M. Belgodere, V. Chenthamarakshan, Payel Das, Pierre L. Dognin, Toby Kurien, Igor Melnyk, Youssef Mroueh, Inkit Padhi, Mattia Rigotti, Jarret Ross, Yair Schiff, R. Young\",\"doi\":\"10.48550/arXiv.2208.06665\",\"DOIUrl\":null,\"url\":null,\"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}.\",\"PeriodicalId\":74091,\"journal\":{\"name\":\"Machine learning and knowledge discovery in databases : European Conference, ECML PKDD ... : proceedings. ECML PKDD (Conference)\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2022-08-13\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Machine learning and knowledge discovery in databases : European Conference, ECML PKDD ... : proceedings. ECML PKDD (Conference)\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.48550/arXiv.2208.06665\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Machine learning and knowledge discovery in databases : European Conference, ECML PKDD ... : proceedings. ECML PKDD (Conference)","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.48550/arXiv.2208.06665","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Cloud-Based Real-Time Molecular Screening Platform with MolFormer
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}.