Long Programs

MPS Seminar Series: Estimation for Density Functional Theory

MPS Seminar: Molecular crystal structure prediction with the GAtor genetic algorithm package

Kernel Methods Tutorial

MPS Seminar: Learning persistent dynamical structures from data with diffusion maps

Machine learning meets DFT: various aspects

MPS Seminar: A fracture model based on a discrete element method for polycrystalline materials

Learning Atomistic Representations with Deep Tensor Neural Networks

MPS Seminar: Manifold Learning Tutorial

MPS Seminar: Construction of Ab-Initio methods using grid based discretizations

MPS Seminar: Active learning of linear interatomic potentials

Complex energy landscapes: Theory and applications

Learning potential energy landscapes with localized graph kernels

The Piezoelectronic Transistor - A nanoscale, strain-based transduction device for fast low power switching

c-vdW: A charge population analysis-based approach to dispersion interactions

MPS Seminar: Nanocarbon Synthesis by High-temperature Oxidation of Nanoparticles

First-Principles Modeling of Molecular Crystals: The Role of Collective van der Waals Interactions and Thermal Fluctuations

Low rank and multiresolution approaches to accelerating kernel machines

A primer on van der Waals interactions and quantum fluctuations

Nanoscale pi-pi stacked complexes bound by collective charge fluctuations

Why Molecular Design is so Hard in Practice?

A primer on van der Waals interactions and quantum fluctuations (Part 2)

From Structural Analysis to Fingerprints for Molecular Property Predictions

Tutorial: Big data analytics toolkit at NoMad

How Pervasive is the Hirshfeld Partitioning?

Molecular dynamics using accurate energy-conserving machine learned force fields