tag:joss.theoj.org,2005:/papers/by/Kazuki%20MoritaJournal of Open Source Software2022-07-05T20:37:08ZJournal of Open Source Softwarehttps://joss.theoj.orgtag:joss.theoj.org,2005:Paper/30142022-07-05T20:37:08Z2022-07-06T00:01:04ZUnlockNN: Uncertainty quantification for neural network models of chemical systemsacceptedv2.0.22021-09-03 16:12:59 UTC752022-07-05 20:37:08 UTC720223700AlexanderMoriartyDepartment of Materials, Imperial College London, London, UK0000-0001-7525-1419KazukiMoritaDepartment of Materials, Imperial College London, London, UK0000-0002-2558-6963KeithT.ButlerSciML, STFC Scientific Computing Division, Rutherford Appleton Laboratories, UK0000-0001-5432-5597AronWalshDepartment of Materials, Imperial College London, London, UK, Department of Materials Science and Engineering, Yonsei University, Seoul, Korea0000-0001-5460-703310.21105/joss.03700https://doi.org/10.5281/zenodo.6799685Python, PureBasichttps://joss.theoj.org/papers/10.21105/joss.03700.pdfgraph neural networks, uncertainty quantification, machine learning, material science, chemistrytag:joss.theoj.org,2005:Paper/9412019-06-10T10:26:16Z2021-02-15T11:32:21ZSMACT: Semiconducting Materials by Analogy and Chemical Theoryacceptedv2.0.22019-03-28 18:51:21 UTC382019-06-10 10:26:16 UTC420191361DanielW.DaviesDepartment of Materials, Imperial College London, London, UK0000-0003-4094-5992KeithT.ButlerSciML, STFC Scientific Computing Division, Rutherford Appleton Laboratories, UK0000-0001-5432-5597AdamJ.JacksonDepartment of Chemistry, University College London, London, UK0000-0001-5272-6530JonathanM.SkeltonSchool of Chemistry, University of Manchester, Manchester, UK0000-0002-0395-1202KazukiMoritaDepartment of Materials, Imperial College London, London, UK0000-0002-2558-6963AronWalshDepartment of Materials, Imperial College London, London, UK, Department of Materials Science and Engineering, Yonsei University, Seoul, Korea0000-0001-5460-703310.21105/joss.01361https://doi.org/10.5281/zenodo.3242315Pythonhttps://joss.theoj.org/papers/10.21105/joss.01361.pdfmaterials design, chemical heuristics, high-throughput screening