A Package for Atomistic Simulations with Machine Learning
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, …
Luis E. Herrera Rodríguez, Arif Ullah, Kennet J. Rueda Espinosa, Pavlo O. Dral*, Alexei A. Kananenka*. A comparative study of different machine learning methods for dissipative quantum dynamics. Mach. Learn. Sci. Technol. 2022, accepted. DOI: 10.1088/2632-2153/ac9a9d. Blog post ›
Mario Barbatti*, Mattia Bondanza, Rachel Crespo-Otero, Baptiste Demoulin, Pavlo O. Dral, Giovanni Granucci, Fábris Kossoski, Hans Lischka, Benedetta Mennucci, Saikat Mukherjee, Marek Pederzoli, Maurizio Persico, Max Pinheiro Jr, Jiri Pittner, Felix Plasser, Eduarda Sangiogo Gil, Lijljana Stojanovic. The Newton-X platform: new software developments for surface hopping and nuclear ensembles. J. Chem. Theory Comput. 2022, ASAP. DOI: 10.1021/acs.jctc.2c00804. …
The Newton-X platform for surface hopping and nuclear ensembles Read more »
Quantum Chemistry in the Age of Machine Learning, Pavlo O. Dral, Ed. Elsevier: 2022. Paperback ISBN: 9780323900492. Companion website to the book with complementary materials, data, codes, etc. Blog post ›
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 »
Armando de Rezende, Mahdi Malmali, Pavlo O. Dral, Hans Lischka, Daniel Tunega, Adelia A. J. Aquino, Machine Learning for Designing Mixed Metal Halides for Efficient Ammonia Separation and Storage. J. Phys. Chem. C, 2022, 126, 12184–12196. DOI: 10.1021/acs.jpcc.2c02586. Blog post ›
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 …
Peikun Zheng, Wudi Yang, Wei Wu, Olexandr Isayev, Pavlo O. Dral, Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven Methods, J. Phys. Chem. Lett. 2022, 13, 3479–3491. DOI：10.1021/acs.jpclett.2c00734. Blog post › | Tutorial ›
Arif Ullah, Pavlo O. Dral, Speeding up Quantum Dissipative Dynamics of Open Systems with Kernel Methods. New J. Phys. 2021, 23, 113019. DOI: 10.1088/1367-2630/ac3261. Blog post ›
Peikun Zheng, Roman Zubatyuk, Wei Wu, Olexandr Isayev, Pavlo O. Dral, Artificial Intelligence-Enhanced Quantum Chemical Method with Broad Applicability, Nat. Commun., 2021, 12, 7022. DOI: 10.1038/s41467-021-27340-2. Blog post › | Tutorial ›