相关论文: Numerical Accuracy Matters: Applications of Machin…

The idea of a Potential Energy Surface (PES) forms the basis of almost all accounts of the mechanisms of chemical reactions, and much of theoretical molecular spectroscopy. It is assumed that, in principle, the PES can be calculated by…

We propose a machine-learning-based (ML-based) method for efficiently predicting atomic diffusivity in crystals, in which the potential energy surface (PES) of a diffusion carrier is partially evaluated by first-principles calculations. To…

The evaluation of Deep Learning models has traditionally focused on criteria such as accuracy, F1 score, and related measures. The increasing availability of high computational power environments allows the creation of deeper and more…

Physics-informed neural networks (PINNs) and their variants have been very popular in recent years as algorithms for the numerical simulation of both forward and inverse problems for partial differential equations. This article aims to…

The in silico exploration of chemical, physical and biological systems requires accurate and efficient energy functions to follow their nuclear dynamics at a molecular and atomistic level. Recently, machine learning tools gained a lot of…

Differential equations (DE) constrained optimization plays a critical role in numerous scientific and engineering fields, including energy systems, aerospace engineering, ecology, and finance, where optimal configurations or control…

Artificial neural network (ANN) potentials enable highly accurate atomistic simulations of complex materials at unprecedented scales. Despite their promise, training ANN potentials to represent intricate potential energy surfaces (PES) with…

Numerical approximations of partial differential equations (PDEs) are routinely employed to formulate the solution of physics, engineering, and mathematical problems involving functions of several variables, such as the propagation of heat…

The data-driven discovery of partial differential equations (PDEs) consistent with spatiotemporal data is experiencing a rebirth in machine learning research. Training deep neural networks to learn such data-driven partial differential…

The advent of fast sensing technologies allows for real-time model updates in many applications where the model parameters are uncertain. Bayesian algorithms, such as ensemble smoothers, offer a real-time probabilistic inversion accounting…

Kernel models of potential energy surfaces (PES) for polyatomic molecules are often restricted by a specific choice of the kernel function. This can be avoided by optimizing the complexity of the kernel function. For regression problems…

We present a general procedure to introduce electronic polarization into classical Molecular Dynamics (MD) force-fields using a Neural Network (NN) model. We apply this framework to the simulation of a solid-liquid interface where the…

The construction of the potential energy surface (PES) of even a medium-sized molecule employing correlated theory, such as CCSD(T), is an arduous task due to the high computational cost. In this Letter, we report the possibility of…

Efficient design and performance of electrically actuated MEMS devices necessitate accurate estimation of electrostatic forces on the MEMS structures. This in turn requires thorough study of the capacitance of the structures and finally the…

Many large scale problems in computational fluid dynamics such as uncertainty quantification, Bayesian inversion, data assimilation and PDE constrained optimization are considered very challenging computationally as they require a large…

Differentiable Programming for scientific machine learning (SciML) has recently seen considerable interest and success, as it directly embeds neural networks inside PDEs, often called as NeuralPDEs, derived from first principle physics.…

Recently, machine learning potentials (MLP) largely enhances the reliability of molecular dynamics, but its accuracy is limited by the underlying $\textit{ab initio}$ methods. A viable approach to overcome this limitation is to refine the…

We show that chemically-accurate potential energy surfaces (PESs) can be generated from quantum computers by measuring only the density along an adiabatic transition between different molecular geometries. In lieu of using phase estimation,…

MADNESS (multiresolution adaptive numerical environment for scientific simulation) is a high-level software environment for solving integral and differential equations in many dimensions that uses adaptive and fast harmonic analysis methods…

Physics-informed neural networks solve partial differential equations by training neural networks. Since this method approximates infinite-dimensional PDE solutions with finite collocation points, minimizing discretization errors by…