相关论文: Enhanced force-field calibration via machine learn…

Deep learning has provided new ways of manipulating, processing and analyzing data. It sometimes may achieve results comparable to, or surpassing human expert performance, and has become a source of inspiration in the era of artificial…

The main difficulty that arises in the analysis of most machine learning algorithms is to handle, analytically and numerically, a large number of interacting random variables. In this Ph.D manuscript, we revisit an approach based on the…

To address the computational challenges of ab initio molecular dynamics and the accuracy limitations of empirical force fields, the introduction of machine learning force fields has proven effective in various systems including metals and…

Quadratic programming is a workhorse of modern nonlinear optimization, control, and data science. Although regularized methods offer convergence guarantees under minimal assumptions on the problem data, they can exhibit the slow…

Simulating large molecular systems over long timescales requires force fields that are both accurate and efficient. In recent years, E(3) equivariant neural networks have lifted the tension between computational efficiency and accuracy of…

Neural networks can be used to identify phases and phase transitions in condensed matter systems via supervised machine learning. Readily programmable through modern software libraries, we show that a standard feed-forward neural network…

Machine learning methods for solving the equations of dynamical mean-field theory are developed. The method is demonstrated on the three dimensional Hubbard model. The key technical issues are defining a mapping of an input function to an…

We propose a defiltering method of turbulent flow fields for Lagrangian particle tracking using machine learning techniques. Numerical simulation of Lagrangian particle tracking is commonly used in various fields. In general, practical…

Recently, machine learning has emerged as an alternative, powerful approach for predicting quantum-mechanical properties of molecules and solids. Here, using kernel ridge regression and atomic fingerprints representing local environments of…

The machine learning force field has achieved significant strides in accurately reproducing the potential energy surface with quantum chemical accuracy. However, it still faces significant challenges, e.g., extrapolating to uncharted…

Machine learning is finding increasingly broad application in the physical sciences. This most often involves building a model relationship between a dependent, measurable output and an associated set of controllable, but complicated,…

We generalize a standard benchmark of reinforcement learning, the classical cartpole balancing problem, to the quantum regime by stabilizing a particle in an unstable potential through measurement and feedback. We use state-of-the-art deep…

Time-lapse microscopy imaging provides direct access to the dynamics of soft and living systems. At mesoscopic scales, such microscopy experiments reveal intrinsic fluctuations, which may have both thermal and non-equilibrium origins. These…

We demonstrate that deep learning techniques can be used to predict motility induced phase separation (MIPS) in suspensions of active Brownian particles (ABPs) by creating a notion of phase at the particle level. Using a fully connected…

Empirical force fields employed in molecular dynamics simulations of complex systems can be optimised to reproduce experimentally determined structural and thermodynamic properties. In contrast, experimental knowledge about the rates of…

Most measurements in particle and nuclear physics use matrix-based unfolding algorithms to correct for detector effects. In nearly all cases, the observable is defined analogously at the particle and detector level. We point out that while…

When an external field drives a colloidal system out of equilibrium, the ensuing colloidal response can be very complex and obtaining a detailed physical understanding often requires case-by-case considerations. In order to facilitate…

Coarse-grained molecular dynamics often sacrifices accuracy and transferability for computational efficiency, but the use of machine learned potentials is helping coarse-grained models attain performance on par with atomistic molecular…

Dusty plasma is a mixture of ions, electrons, and macroscopic charged particles that is commonly found in space and planetary environments. The particles interact through Coulomb forces mediated by the surrounding plasma, and as a result,…

Machine learned interaction potentials (MLIPs) have become a critical component of large-scale, high-quality simulations for a range of chemical and biochemical systems. Yet, despite their in-distribution accuracy, molecular dynamics…