Projects in the Business Area Virtual Material Design

Our projects include research, development, and applications in:

  • Multiscale modeling and numerical simulation for material science, chemistry and nanotechnology.
  • High performance computing in quantum mechanics, molecular dynamics and continuum mechanics.

Deep Learning for Virtual Material Design

Empirical analysis potentials and ab-initio methods such as density function theory have been the pillars of computer-aided materials science. With theoretical advances in machine learning and the rapid increase in computing power, data-based approaches have emerged a new class of models with the goal of combining the predictive power of ab-initio methods and the computational efficiency of empirical potentials.

Standard machine learning techniques such as kernel learning (e.g. for the Gaussian approximation potential), deep neural networks (e.g. neural network potentials by Behler et al.), and generalized linear models (e.g. for momentum tensor potentials) have been employed to develop fast and accurate force fields from data without the need for human knowledge about the underlying chemistry.

In this project we develop high-quality, easy-to-use implementations of such machine learning potentials and investigate possibilities to improve the existing approaches by utilizing modern tools from the constantly growing toolbox of data science.

Human Brain Project

In the »Human Brain Project« (HBP), which is funded by the European Commission, leading research institutions work together to better understand the human brain. For that purpose the project partners will develop new simulation methods, for example on high performance computers. The project aims to develop new therapeutic approaches for the treatment of brain diseases and new methods of High Performance Computing. Fraunhofer SCAI participates in a HBP sub-project through researchers of its Department of Virtual Material Design (VMD). In particular, they develop software, numerical algorithms and methods to realize neuroscientific simulations on high performance computers. SCAI’s researchers provide their expertise in multiscale simulation and numerical simulation for Molecular Dynamics.

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