Related papers: Low-data deep quantum chemical learning for accura…

Machine learning has the potential to revolutionize the field of molecular simulation through the development of efficient and accurate models of interatomic interactions. In particular, neural network models can describe interactions at…

The training for deep neural networks (DNNs) demands immense energy consumption, which restricts the development of deep learning as well as increases carbon emissions. Thus, the study of energy-efficient training for DNNs is essential. In…

Real-time monitoring of power consumption in cities and micro-grids through the Internet of Things (IoT) can help forecast future demand and optimize grid operations. But moving all consumer-level usage data to the cloud for predictions and…

We present two machine learning methodologies that are capable of predicting diffusion Monte Carlo (DMC) energies with small datasets (~60 DMC calculations in total). The first uses voxel deep neural networks (VDNNs) to predict DMC energy…

In recent years, significant progress has been made in the development of machine learning potentials (MLPs) for atomistic simulations with applications in many fields from chemistry to materials science. While most current MLPs are based…

We investigate the feasibility of using deep learning techniques, in the form of a one-dimensional convolutional neural network (1D-CNN), for the extraction of signals from the raw waveforms produced by the individual channels of liquid…

Deep convolutional neural networks (CNNs) show strong promise for analyzing scientific data in many domains including particle imaging detectors such as a liquid argon time projection chamber (LArTPC). Yet the high sparsity of LArTPC data…

We address the degree to which machine learning can be used to accurately and transferably predict post-Hartree-Fock correlation energies. Refined strategies for feature design and selection are presented, and the molecular-orbital-based…

Machine Learning (ML) approximations to Density Functional Theory (DFT) potential energy surfaces (PESs) are showing great promise for reducing the computational cost of accurate molecular simulations, but at present they are not applicable…

Deep neural networks ( DNNs ) are becoming a key enabling technology for many application domains. However, on-device inference on battery-powered, resource-constrained embedding systems is often infeasible due to prohibitively long…

Deep neural networks (DNNs) are successful in many computer vision tasks. However, the most accurate DNNs require millions of parameters and operations, making them energy, computation and memory intensive. This impedes the deployment of…

The accurate prediction of solvation free energy is of significant importance as it governs the behavior of solutes in solution. In this work, we apply a variety of machine learning techniques to predict and analyze the alchemical free…

Electron microscopy, while reliable, is an expensive, slow, and inefficient technique for thorough size distribution characterization of both mono- and polydisperse colloidal nanoparticles. If rapid in-situ characterization of colloid…

It is crucial today that economies harness renewable energies and integrate them into the existing grid. Conventionally, energy has been generated based on forecasts of peak and low demands. Renewable energy can neither be produced on…

The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…

Specialized compute blocks have been developed for efficient DNN execution. However, due to the vast amount of data and parameter movements, the interconnects and on-chip memories form another bottleneck, impairing power and performance.…

Diffusion Monte Carlo (DMC) based on fixed-node approximation has enjoyed significant developments in the past decades and become one of the go-to methods when accurate ground state energy of molecules and materials is needed. The remaining…

Machine learning has long been considered as a black box for predicting combustion chemical kinetics due to the extremely large number of parameters and the lack of evaluation standards and reproducibility. The current work aims to…

We introduce the Hierarchically Interacting Particle Neural Network (HIP-NN) to model molecular properties from datasets of quantum calculations. Inspired by a many-body expansion, HIP-NN decomposes properties, such as energy, as a sum over…

Battery discharge capacity forecasting is critically essential for the applications of lithium-ion batteries. The capacity degeneration can be treated as the memory of the initial battery state of charge from the data point of view. The…