Fullrmc, stochastic fitting to reverse engineering atomic and molecular systems enabled with Machine Learning
Mardi 25 juillet 2017 11:00
- Duree : 1 heure
Lieu : ILL 4, Seminar Room (no 163), 71 avenue des Martyrs - Grenoble
Orateur : Bachir AOUN (Argonne National Laboratory - USA)
Fullrmc [1] is a new Reverse Monte Carlo (RMC) package for atomic or rigid body and molecular, amorphous, or crystalline materials.
Fullrmc main purpose is to provide a fully modular, fast and flexible software [2], thoroughly documented [3] and complex molecules enabled. Fullrmc approach in solving an atomic or molecular structure is different from existing RMC algorithms and software. In a nutshell, traditional RMC methods and software randomly adjust atom positions until the whole system has the greatest consistency with a set of experimental data. In contrast, fullrmc applies smart moves endorsed with reinforcement machine learning to groups of atoms. While fullrmc allows running traditional RMC modeling, the uniqueness of this approach resides in its ability to customize grouping atoms in any convenient way with no additional programming efforts and to apply smart and more physically meaningful moves to the defined groups of atoms. In addition, fullrmc provides a unique way with almost no additional computational cost to recur a group’s selection, allowing the system to go out of local minima by refining a group’s position or exploring through and beyond not allowed positions and energy barriers the unrestricted three dimensional space around a group.
[1] B. Aoun ; Fullrmc, a Rigid Body Reverse Monte Carlo Modeling Package Enabled with Machine Learning and Artificial Intelligence ; J. Comput. Chem. 2016, 37, 1102-1111
[2] fullrmc last version code available at : https://github.com/bachiraoun/fullrmc
[3] fullrmc last version documentation available at : https://bachiraoun.github.io/fullrmc/
Contact : dubouloz@ill.fr
Discipline évènement : (Physique)
Entité organisatrice : (ILL)
Nature évènement : (Séminaire)
Evènement répétitif : (General ILL Seminar - College 6)
Site de l'évènement : Polygone scientifique
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