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Understanding the mechanical properties of solid-state materials at the atomic scale is crucial for developing novel materials. For example, amorphous LiSi alloys are attractive anode materials for solid-state Li-ion batteries but face…

Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…

Oxide-water interfaces govern a wide range of physical and chemical processes fundamental to many fields like catalysis, geochemistry, corrosion, electrochemistry, and sensor technology. Near solid oxide surfaces, water behaves differently…

We investigate the feasability of improving the semi-empirical density functional based tight-binding method (DFTB) through a general and transferable many-body repulsive potential for pure silicon using a common machine-learning framework.…

Foundational Machine Learning Potentials can resolve the accuracy and transferability limitations of classical force fields. They enable microscopic insights into material behavior through Molecular Dynamics simulations, which can crucially…

Robotic manipulation of slender objects is challenging, especially when the induced deformations are large and nonlinear. Traditionally, learning-based control approaches, such as imitation learning, have been used to address deformable…

Machine learning force field (MLFF) has emerged as a powerful data-driven tool for atomistic simulations, enabling large-scale and complex atomic systems to be simulated with accuracy comparable to \textit{ab initio} methods. However, MLFFs…

Machine learning interatomic force fields are promising for combining high computational efficiency and accuracy in modeling quantum interactions and simulating atomistic dynamics. Active learning methods have been recently developed to…

Reinforcement learning (RL) is a promising approach for solving robotic manipulation tasks. However, it is challenging to apply the RL algorithms directly in the real world. For one thing, RL is data-intensive and typically requires…

The training set of atomic configurations is key to the performance of any Machine Learning Force Field (MLFF) and, as such, the training set selection determines the applicability of the MLFF model for predictive molecular simulations.…

Modern climate projections often suffer from inadequate spatial and temporal resolution due to computational limitations, resulting in inaccurate representations of sub-grid processes. A promising technique to address this is the Multiscale…

Understanding material surfaces and interfaces is vital in applications like catalysis or electronics. By combining energies from electronic structure with statistical mechanics, ab initio simulations can in principle predict the structure…

Advanced techniques using Neural Radiance Fields (NeRF), Signed Distance Fields (SDF), and Occupancy Fields have recently emerged as solutions for 3D indoor scene reconstruction. We introduce a novel two-phase learning approach, H2O-SDF,…

Machine learned chemical potentials have shown great promise as alternatives to conventional computational chemistry methods to represent the potential energy of a given atomic or molecular system as a function of its geometry. However,…

The ability to accurately model interatomic interactions in large-scale systems is fundamental to understanding a wide range of physical and chemical phenomena, from drug-protein binding to the behavior of next-generation materials. While…

We introduce Model Feedback Learning (MFL), a novel test-time optimization framework for optimizing inputs to pre-trained AI models or deployed hardware systems without requiring any retraining of the models or modifications to the…

Machine learning potentials (MLPs) trained on accurate quantum chemical data can retain the high accuracy, while inflicting little computational demands. On the downside, they need to be trained for each individual system. In recent years,…

Universal machine learning force fields (UMLFFs) promise to revolutionize materials science by enabling rapid atomistic simulations across the periodic table. However, their evaluation has been limited to computational benchmarks that may…

Sodium-ion batteries (SIBs) have garnered significant attention in recent years as a promising alternative to lithium-ion batteries (LIBs) due to their low cost, abundant sodium resources, and excellent cycling performance. Hard carbon…

In recent years, many types of machine learning potentials (MLPs) have been introduced, which are able to represent high-dimensional potential-energy surfaces (PES) with close to first-principles accuracy. Most current MLPs rely on atomic…