AI-enhanced computational chemistry
We are happy to announce that on the occasion of its ten-year anniversary, we have released on September 12 a brand new MLatom 3 with tons of new features including more simulation options, Python API for user-customized workflows, and its …
MLatom 3: 10-year anniversary edition is released! Read more »
The second edition of the International Symposium on Machine Learning in Quantum Chemistry will be held in person in Uppsala from 29 Nov. to 1 Dec. 2023. More updates to follow on the Symposium website smlqc2023.com!
Yi-Fan Hou, Fuchun Ge, Pavlo O. Dral. Explicit Learning of Derivatives with the KREG and pKREG Models on the Example of Accurate Representation of Molecular Potential Energy Surfaces. J. Chem. Theory Comput. 2023, 19 (8), 2369–2379. DOI: 10.1021/acs.jctc.2c01038. Blog post ›
Max Pinheiro Jr*†, Shuang Zhang†, Pavlo O. Dral, Mario Barbatti*. WS22 database: combining Wigner Sampling and geometry interpolation towards configurationally diverse molecular datasets. Sci. Data 2023, 10, 95. DOI: 10.1038/s41597-023-01998-3. Blog post ›
MLatom team wishes you Happy Holidays and all success in New Year 2023! We use this occasion to bring to your attention our roundup of how MLatom became better in 2022 and provide a preview of what to expect in …
Roundup of MLatom’s Year 2022. What to Expect in 2023? Read more »
We are happy to announce that our brand-new manual for MLatom@XACS is now online at http://mlatom.com/manual/. Our new manual is re-designed to make it much easier to find what you need. We also greatly updated it with additional information, useful tips, …
MLatom@XACS team introduced how to use machine learning in chemistry in the CECAM Machine Learning and Quantum Computing for Quantum Molecular Dynamics [MLQCDyn] school. This school aimed at offering state-of-the-art training in quantum molecular dynamics (QMD), machine learning (ML), and quantum computing (QC) to early-stage …
Tutorial on ML in CECAM school MLQCDyn featuring MLatom@XACS Read more »
We are very happy to announce that MLatom joins Xiamen Atomistic Computing Suite (XACS) which allows us to provide much better service to the theoretical and computational chemistry community. We marked the inception of XACS by holding a local workshop …
Max Pinheiro Jr, Fuchun Ge, Nicolas Ferré, Pavlo O. Dral, Mario Barbatti. Choosing the right molecular machine learning potential. Chem. Sci., 2021, 12, 14396–14413. DOI: 10.1039/D1SC03564A. Blog post › | Tutorial ›
