Highlights

A new combination of structure prediction and machine learning methods has led to the discovery of a new 2D titanium dioxide structure that could eventually be used in hydrogen generation and energy storage.

Researchers have developed a machine-learning model that may greatly accelerate drug discovery by accurately predicting the interactions between a protein and a drug molecule using only a handful of reference experiments or simulations. The algorithm, which can also tackle materials science problems such as modelling the structure of silicon surfaces, promises to revolutionise materials and chemical modelling, and gives insight into the nature of intermolecular forces.

A new machine learning-based approach to predicting the properties of materials cut the computing power needed to analyze two million crystals from more than 20 million hours on a supercomputer to an afternoon on a laptop, the cost from as much as CHF 2 million to, essentially, nothing, and identified 90 previously unknown, thermodynamically stable crystals in the process. 

The usual approach to scientific discovery is "experiments first, theory second". But sometimes things work the other way around. In a 2015 Nature article, a MARVEL team led by Alexey Soluyanov predicted that a novel type of particle, type II Weyl fermions, can be hosted as quasiparticles in topological semimetals. In a remarkable triumph for their computational approach, the existence of such quasiparticles has now been confirmed experimentally by five independent studies.

In their paper Quantifying similarity of pore-geometry in nanoporous materials, Prof. Berend Smit and his MARVEL team present a mathematical method for describing and comparing pore shape in nanoporous materials. For nanoporous materials, pore shape is as important a determinant of performance as chemical composition. However, an effective method to quantify similarity of pore geometry had been lacking so far. 

It is not often that materials science ventures into the territory of particle physics — but with the study of Weyl semimetals, it does. In Weyl semimetals, energy bands cross at pairs of points at the Fermi level, and the low-energy excitations near these crossing points fulfil the Weyl equation. In other words, thanks to their unusual band topology, Weyl semimetals realize Weyl fermions as quasiparticles. This is exciting news for fundamental physics: Weyl fermions have been predicted in 1929 but remain elusive in high energy experiments. Weyl semi-metals allow us to study these fundamental particles and their exotic physics in condensed matter.

With the help of artificial intelligence, MARVEL chemists from the group of Prof. Anatole von Lilienfeld at the University of Basel have computed the characteristics of about two million crystals made up of four chemical elements. The researchers were able to identify 90 previously unknown thermodynamically stable crystals that can be regarded as new materials. 

A team of MARVEL researchers of both the group of Prof. Oleg Yazyev at EPFL and the group of Prof. Matthias Troyer at ETHZ have predicted the existence of Weyl fermions in two Weyl semimetals, molybdenum diphosphide and tungsten diphosphide. The scientists used a high-throughput computational method screening a large database of existing materials, performing electronic-structure computations for each candidate.

The Weyl fermion, just discovered in the past year, moves through materials practically without resistance. Now MARVEL researchers at PSI (group of Ming Shi) and EPFL (group of Oleg Yazyev) are showing how it could be put to use in electronic components. 

MARVEL researchers in the group of Professor Oleg V. Yazyev at the Institute of Theoretical Physics of EPFL have theoretically predicted and experimentally confirmed, the  topological insulator behaviour of the beta-phase of  the  quasi-one-dimensional bismuth iodide, Bi4I4.

A team of researchers of Professor Matthias Troyer, group leader in MARVEL, and professor for Computational Physics at the Institute for Theoretical Physics at ETH Zurich, propose the existence of a previously overlooked type of Weyl fermion.

For the first time ever, MARVEL researchers in the group of Clémence Corminboeuf at EPFL used volcano plots – normally used in heterogeneous catalysis research – to study homogeneous catalysis.