USACM Nano-Scale TTA Webinar. Title: More than physics, more than data: Integrated machine-learning models for materials

Our speaker will be Prof. Michele Ceriotti from EPFL.

We look forward to seeing you there.

Date/Time: September 25; 2-3pm CST

Join Zoom Meeting: (https://us06web.zoom.us/j/84541274013?pwd=ZDhuM09BaUlVVlBuREhEV0sweGFlZz09: Meeting ID: 845 4127 4013/Passcode: 799065)

Speaker: Michele Ceriotti, EPFL

Title: More than physics, more than data: Integrated machine-learning models for materials

Abstract:

Machine-learning techniques are often applied to perform "end-to-end" predictions, that is to make a black-box estimate of a property of interest using only a coarse description of the corresponding inputs.
In contrast, atomic-scale modeling of matter is most useful when it allows one to gather a mechanistic insight into the microscopic processes that underlie the behavior of molecules and materials.
In this talk I will provide an overview of the progress that has been made combining these two philosophies, using data-driven techniques to build surrogate models of the quantum mechanical behavior of atoms, enabling "bottom-up" simulations that reveal the behavior of matter in realistic conditions with uncompromising accuracy.
I will discuss two ways by which physical-chemical ideas can be integrated into a machine-learning framework.
One way involves using physical priors, such as smoothness or symmetry of the structure-property relations, to inform the mathematical structure of a generic ML approximation. The other entails a deeper level of integration, in which explicit physics-based models and approximations are built into the model architecture.
I will discuss several examples of the application of these ideas, from the calculation of electronic excitations to the design of solid-state electrolyte materials for batteries and high-entropy alloys for catalysis, emphasizing both the accuracy and the interpretability that can be achieved with a hybrid modeling approach, and providing an overview of the exciting research directions that are made available by these new modeling tools.