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Digital Discovery, 2024, Advance ArticleDOI: 10.1039/D3DD00218G, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Mehrad Ansari, Andrew D. WhiteUsing no negative examples, we create a semi-supervised learning framework to discover peptide sequences that are likely to map to
Digital Discovery, 2024, Advance ArticleDOI: 10.1039/D3DD00218G, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Mehrad Ansari, Andrew D. WhiteUsing no negative examples, we create a semi-supervised learning framework to discover peptide sequences that are likely to map to
Digital Discovery, 2024, 3,818-829DOI: 10.1039/D4DD00008K, Paper Open Access   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 PriyakumarDeepSPInI is a deep reinforcement learning method that predicts the molecular
Digital Discovery, 2024, Advance ArticleDOI: 10.1039/D3DD00175J, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Puck van Gerwen, Ksenia R. Briling, Yannick Calvino Alonso, Malte Franke, Clemence CorminboeufWe benchmark various methods for the prediction of computed activation barriers on
Digital Discovery, 2024, 3,681-693DOI: 10.1039/D3DD00228D, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Aleksei Krasnov, Shadrack J. Barnabas, Timo Boehme, Stephen K. Boyer, Lutz WeberThe extraction of chemical information from images, also known as Optical Chemical Structure Recognition
Digital Discovery, 2024, 3,759-768DOI: 10.1039/D4DD00027G, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Vaibhav Bihani, Sajid Mannan, Utkarsh Pratiush, Tao Du, Zhimin Chen, Santiago Miret, Matthieu Micoulaut, Morten M. Smedskjaer, Sayan Ranu, N. M. Anoop KrishnanEGraFFBench: a framework