Related papers: ANI-1: An extensible neural network potential with…

A novel deep neural network (DNN) architecture is proposed wherein the filtering and linear transform are realized solely with product quantization (PQ). This results in a natural implementation via content addressable memory (CAM), which…

Artificial neural networks (ANN) have become the mainstream acoustic modeling technique for large vocabulary automatic speech recognition (ASR). A conventional ANN features a multi-layer architecture that requires massive amounts of…

An active learning procedure called Deep Potential Generator (DP-GEN) is proposed for the construction of accurate and transferable machine learning-based models of the potential energy surface (PES) for the molecular modeling of materials.…

In this paper, we demonstrate the expressibility of artificial neural networks (ANNs) in quantum many-body physics by showing that a feed-forward neural network with a small number of hidden layers can be trained to approximate with high…

The training of deep neural networks (DNNs) always requires intensive resources for both computation and data storage. Thus, DNNs cannot be efficiently applied to mobile phones and embedded devices, which severely limits their applicability…

Deep neural networks (DNNs) are vulnerable to adversarial examples, which are crafted by adding imperceptible perturbations to inputs. Recently different attacks and strategies have been proposed, but how to generate adversarial examples…

Abstract Interatomic potentials constitute the key component of large-scale atomistic simulations of materials. The recently proposed physically-informed neural network (PINN) method combines a high-dimensional regression implemented by an…

Recent advances in equivariant graph neural networks (GNNs) have made deep learning amenable to developing fast surrogate models to expensive ab initio quantum mechanics (QM) approaches for molecular potential predictions. However, building…

In molecular simulations, neural network force fields aim at achieving \emph{ab initio} accuracy with reduced computational cost. This work introduces enhancements to the Deep Potential network architecture, integrating a message-passing…

The integration of density functional theory (DFT) with machine learning enables efficient \textit{ab initio} electronic structure calculations for ultra-large systems. In this work, we develop a transfer learning framework tailored for…

Dendrites are crucial structures for computation of an individual neuron. It has been shown that the dynamics of a biological neuron with dendrites can be approximated by artificial neural networks (ANN) with deep structure. However, it…

The non-equilibrium Green's function method combined with density functional theory (NEGF-DFT) provides a rigorous framework for simulating nanoscale electronic transport, but its computational cost scales steeply with system size. Recent…

Artificial Neural Networks (ANN) have been popularized in many science and technological areas due to their capacity to solve many complex pattern matching problems. That is the case of Virtual Screening, a research area that studies how to…

The energy consumption of neural network inference has become a topic of paramount importance with the growing success and adoption of deep neural networks. Analog optical neural networks (ONNs) can reduce the energy of matrix-vector…

We introduce a method to train Quantized Neural Networks (QNNs) --- neural networks with extremely low precision (e.g., 1-bit) weights and activations, at run-time. At train-time the quantized weights and activations are used for computing…

Kohn-Sham Density Functional Theory (KS-DFT) provides the exact ground state energy and electron density of a molecule, contingent on the as-yet-unknown universal exchange-correlation (XC) functional. Recent research has demonstrated that…

Deep-learning density functional theory (DFT) shows great promise to significantly accelerate material discovery and potentially revolutionize materials research. However, current research in this field primarily relies on data-driven…

This paper proposes an Adaptive Basis-inspired Deep Neural Network (ABI-DNN) for solving partial differential equations with localized phenomena such as sharp gradients and singularities. Like the adaptive finite element method, ABI-DNN…

In this paper we develop a new machinery to study the capacity of artificial neural networks (ANNs) to approximate high-dimensional functions without suffering from the curse of dimensionality. Specifically, we introduce a concept which we…

Machine learning (ML) potentials typically target a single quantum chemical (QC) level while the ML models developed for multi-fidelity learning have not been shown to provide scalable solutions for foundational models. Here we introduce…