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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
Digital Discovery, 2024, 3,769-785DOI: 10.1039/D4DD00024B, Paper Open Access   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 ChandarConservative Q-learning for band-gap conditioned crystal design with DFT evaluations – the model is
Digital Discovery, 2024, 3,674-680DOI: 10.1039/D3DD00232B, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Ryan J. R. Jones, Yungchieh Lai, Kevin Kan, Dan Guevarra, Joel A. Haber, Natalia M. Ramirez, Alessandra Zito, Clarabella Li, Jenny Y. Yang, Aaron M.
Digital Discovery, 2024, 3,719-727DOI: 10.1039/D3DD00205E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Son V. Ha, Lucas Leuschner, Paul CzodrowskiA benchmark of different methods for few-shot prediction of small molecule activity using cell painting data.The content of this
Digital Discovery, 2024, 3,742-758DOI: 10.1039/D3DD00183K, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Chris Beeler, Sriram Ganapathi Subramanian, Kyle Sprague, Mark Baula, Nouha Chatti, Amanuel Dawit, Xinkai Li, Nicholas Paquin, Mitchell Shahen, Zihan Yang, Colin Bellinger, Mark Crowley,