相关论文: Active Learning the Coarse-Grained Energy Landscap…

Training accurate machine learning potentials requires electronic structure data comprehensively covering the configurational space of the system of interest. As the construction of this data is computationally demanding, many schemes for…

Small metal clusters are of fundamental scientific interest and of tremendous significance in catalysis. These nanoscale clusters display diverse geometries and structural motifs depending on the cluster size; a knowledge of this…

Several pool-based active learning algorithms (AL) were employed to model potential energy surfaces (PESs) with a minimum number of electronic structure calculations. Theoretical and empirical results suggest that superior strategies can be…

Artificial neural network (ANN) potentials enable the efficient large-scale atomistic modeling of complex materials with near first-principles accuracy. For molecular dynamics simulations, accurate energies and interatomic forces are a…

Existing adaptive bias techniques, which seek to estimate free energies and physical properties from molecular simulations, are limited by their reliance on fixed kernels or basis sets which hinder their ability to efficiently conform to…

Machine-learned coarse-grained (CG) potentials are fast, but degrade over time when simulations reach under-sampled bio-molecular conformations, and generating widespread all-atom (AA) data to combat this is computationally infeasible. We…

We introduce a coarse-grained deep neural network model (CG-DNN) for liquid water that utilizes 50 rotational and translational invariant coordinates, and is trained exclusively against energies of ~30,000 bulk water configurations. Our…

Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such…

Machine-learning force fields enable an accurate and universal description of the potential energy surface of molecules and materials on the basis of a training set of ab initio data. However, large-scale applications of these methods rest…

Artificial Neural Networks (ANNs) have emerged as hot topics in the research community. Despite the success of ANNs, it is challenging to train and deploy modern ANNs on commodity hardware due to the ever-increasing model size and the…

Coarse graining techniques play an essential role in accelerating molecular simulations of systems with large length and time scales. Theoretically grounded bottom-up models are appealing due to their thermodynamic consistency with the…

Active learning enables efficient model training by leveraging interactions between machine learning agents and human annotators. We study and propose a novel framework that formulates batch active learning from the sparse approximation's…

Highly accurate potential energy surfaces are of key interest for the detailed understanding and predictive modeling of chemical systems. In recent years, several new types of force fields, which are based on machine learning algorithms and…

The excessive computational requirements of modern artificial neural networks (ANNs) are posing limitations on the machines that can run them. Sparsification of ANNs is often motivated by time, memory and energy savings only during model…

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…

The ability to understand and engineer molecular structures relies on having accurate descriptions of the energy as a function of atomic coordinates. Here we outline a new paradigm for deriving energy functions of hyperdimensional molecular…

The increasing usage of Artificial Intelligence (AI) models, especially Deep Neural Networks (DNNs), is increasing the power consumption during training and inference, posing environmental concerns and driving the need for more…

Extracting consistent statistics between relevant free-energy minima of a molecular system is essential for physics, chemistry and biology. Molecular dynamics (MD) simulations can aid in this task but are computationally expensive,…

Machine learning has recently entered into the mainstream of coarse-grained (CG) molecular modeling and simulation. While a variety of methods for incorporating deep learning into these models exist, many of them involve training neural…

Active learning is an established technique to reduce the labeling cost to build high-quality machine learning models. A core component of active learning is the acquisition function that determines which data should be selected to…