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April 15, 2024 In Unkategorisiert By

Finding out Conditional Insurance policies for Crystal Design The use of Offline Reinforcement Finding out

Digital Discovery, 2024, Accepted ManuscriptDOI: 10.1039/D4DD00024B, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Prashant Govindarajan, Santiago Miret, Jarrid Rector-Brooks, Mariano Phielipp, Janarthanan Rajendran, Sarath ChandarNavigating through the exponentially large chemical space to search for desirable materials is

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April 15, 2024 In Unkategorisiert By

By-product-based pre-training of graph neural networks for fabrics assets predictions

Digital Discovery, 2024, Advance ArticleDOI: 10.1039/D3DD00214D, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Shuyi Jia, Akaash R. Parthasarathy, Rui Feng, Guojing Cong, Chao Zhang, Victor FungGeneral pre-training strategy of graph neural networks for materials science.To cite this

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April 15, 2024 In Unkategorisiert By

DeepSPInN – Deep reinforcement finding out for molecular Construction Prediction from Infrared and 13C NMR spectra

Digital Discovery, 2024, Accepted ManuscriptDOI: 10.1039/D4DD00008K, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Sriram Devata, Bhuvanesh Sridharan, Sarvesh Mehta, Yashaswi Pathak, Siddhartha Laghuvarapu, Girish Varma, U. Deva PriyakumarMolecular spectroscopy studies the interaction of molecules with electromagnetic radiation,

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April 15, 2024 In Unkategorisiert By

SPOTLIGHT: Construction-based Prediction and Optimization Software for LIgand Era on Arduous-to-drug Objectives – Combining Deep Reinforcement Finding out with Physics-based de novo Drug Design

Digital Discovery, 2024, Accepted ManuscriptDOI: 10.1039/D3DD00194F, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Venkata Sai Sreyas Adury, Arnab MukherjeeWe present SPOTLIGHT - a proof-of-concept for a method capable of designing a diverse set of novel drug molecules

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