Digital Discovery, 2024, Accepted ManuscriptDOI: 10.1039/D4DD00084F, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Stefan Hödl, Tal Kachman, Yoram Bachrach, Wilhelm Huck, William RobinsonLang…
Digital Discovery, 2024, Accepted ManuscriptDOI: 10.1039/D4DD00098F, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Tomoya Shiota, Kenji Ishihara, Wataru MizukamiAccurate prediction of diverse…
Digital Discovery, 2024, Advance ArticleDOI: 10.1039/D4DD00109E, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Boris N. Slautin, Utkarsh Pratiush, Ilia N. Ivanov, Yongtao Liu, R…
Digital Discovery, 2024, Advance ArticleDOI: 10.1039/D4DD00087K, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Sergio Pablo-García, Raúl Pérez-Soto, Albert Sabadell-Rendón, Diego Garay-Ruiz, …
Digital Discovery, 2024, Advance ArticleDOI: 10.1039/D4DD00054D, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Marta Wolinska, Aron Walsh, Antoine CullyWe apply quality diversity, an expanded…
Digital Discovery, 2024, Advance ArticleDOI: 10.1039/D4DD00088A, PaperShengli Jiang, Shiyi Qin, Reid C. Van Lehn, Prasanna Balaprakash, Victor M. ZavalaAutoGNNUQ employs neural architecture search to enhance uncertainty quantification for molecular pro…
Digital Discovery, 2024, Advance ArticleDOI: 10.1039/D4DD00080C, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Sheryl L. Sanchez, Elham Foadian, Maxim Ziatdinov, Jonghee Yang, S…
Digital Discovery, 2024, Accepted ManuscriptDOI: 10.1039/D4DD00107A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Sudhanshu Singh, Rahul Kumar, Soumyashree Soumyaprakash Panda…
Digital Discovery, 2024, Accepted ManuscriptDOI: 10.1039/D4DD00036F, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Veerupaksh Singla, Qiyuan Zhao, Brett SavoieThe absence of computational met…
Digital Discovery, 2024, Accepted ManuscriptDOI: 10.1039/D4DD00096J, Perspective Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Vinay I. Hegde, Miroslava Peterson, Sarah Allec, Xiaonan Lu, Thiruvill…