News and Seminars

Seminar on machine-learning interatomic potentials by Miguel Caro

Published:30.05.21 — Dr. Miguel Caro (Aalto University) will give a virtual talk on 'Simulating carbon materials with machine learning interatomic potentials', on Thursday 3 June at 10:30. Zoom details will be communicated separately.

Dr. Timothy Moore gives a seminar on Coarse-Graining

Published:24.03.21 — Dr. Timothy Moore, from the Glotzer group at the University of Michigan, will give a seminar on "Coarse-Graining for Biomolecular Self-Assembly" on Friday, March 26, at 15:00. Zoom details will be circulated by e-mail. 

Structure and properties of amorphous silicon from machine learning

Published:07.01.21 — A combination of machine learning models predicting the stability as well as the electronic properties of materials with the accuracy of quantum mechanics allowed to understand the structural transitions that silicon undergoes when compressed to tens of GPa. The study, performed by an international team from Oxford, Cambridge, the US Naval Research Laboratory and Ohio University, as well as EPFL's Laboratory of Computational Science and Modeling, has been published in Nature. 

Michele Ceriotti awarded an ERC Consolidator Grant of 2 million euro

Published:09.12.20 — Professor Michele Ceriotti, from the School of Engineering, was awarded the prestigious European Research Council (ERC) Consolidator Grant.

Artificial intelligence explains hydrogen's behavior on giant planets

Published:09.09.20 — Using computer simulations powered by machine-learning algorithms EPFL scientists have made an important breakthrough in understanding how hydrogen behaves on Saturn and Jupiter. Their research has just been published in Nature.

Barely porous organic cages for hydrogen isotope separation

Published:01.11.19 — Porous materials obtained by assembling cage-shaped molecules of different types achieve high selectivity in separating hydrogen and deuterium gas by means of a quantum sieving process.

Prof. Althorpe gives a seminar on quantum dynamics

Published:25.10.19 — Prof. Stuart Althorpe (Cambridge University), who is visiting the Laboratory of Computational Science and Modelling, will give a seminar on "Real-time dynamics from imaginary-time path-integrals: theory and practice" on Tuesday October 29, 16:00, Room MED 2 1124 (CoViz2)

Machine learning the electron density

Published:24.10.19 — A collaboration between the Laboratory of Computational Science and Modelling and the Laboratory for Computational Molecular Design developed a transferable and scalable machine-learning model capable of predicting the total electron density directly from the atomic coordinates. This model has been trained on a database of small molecular fragment, and used to predict the electronic density of polypeptides, and to compute electrostatic interactions between fragments, that contribute to the stability of proteins and the interactions between enzymes and drug molecules.

Best poster award for Félix Musil

Published:01.05.19 — Félix Musil won a poster prize at the workshop "Developing High-Dimensional Potential Energy Surfaces – From the Gas Phase to Materials" in Göttingen, for his poster on "Atom-density representations for machine learning". Congratulations!

Towards the design of molecular materials with Dr. Brandenburg

Published:18.01.19 — On January 24 at 17:00, MED 2 1124 (CoViz2), Dr. Jan Gerit Brandenburg will present his work on crystal structure prediction, discussing both the challenge of obtaining very accurate estimates of polymorph energetics, and that of exploring the enormous search space of possible stable configurations.