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

Molecular dynamics simulations have been used in different scientific fields to investigate a broad range of physical systems. However, the accuracy of calculation is based on the model considered to describe the atomic interactions. In…

Deep Learners (DLs) are the state-of-art predictive mechanism with applications in many fields requiring complex high dimensional data processing. Although conventional DLs get trained via gradient descent with back-propagation, Kalman…

We introduce an Artificial Neural Network (ANN) quantization methodology for platforms without wide accumulation registers. This enables fixed-point model deployment on embedded compute platforms that are not specifically designed for large…

Deep learning has led to a paradigm shift in artificial intelligence, including web, text and image search, speech recognition, as well as bioinformatics, with growing impact in chemical physics. Machine learning in general and deep…

Deep learning is an important method for molecular design and exhibits considerable ability to predict molecular properties, including physicochemical, bioactive, and ADME/T (absorption, distribution, metabolism, excretion, and toxicity)…

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

Learning from data has led to paradigm shifts in a multitude of disciplines, including web, text, and image search, speech recognition, as well as bioinformatics. Can machine learning enable similar breakthroughs in understanding quantum…

Computational chemistry has come a long way over the course of several decades, enabling subatomic level calculations particularly with the development of Density Functional Theory (DFT). Recently, machine-learned potentials (MLP) have…

Spiking Neural Networks (SNNs), as bio-inspired energy-efficient neural networks, have attracted great attentions from researchers and industry. The most efficient way to train deep SNNs is through ANN-SNN conversion. However, the…

This paper introduces a novel approach to Dynamic Artificial Neural Networks (D-ANNs) for multi-task demand forecasting called Neuroplastic Multi-Task Network (NMT-Net). Unlike conventional methods focusing on inference-time dynamics or…

Quantum mechanical methods like Density Functional Theory (DFT) are used with great success alongside efficient search algorithms for studying kinetics of reactive systems. However, DFT is prohibitively expensive for large scale…

Conventional integrated circuits (ICs) struggle to meet the escalating demands of artificial intelligence (AI). This has sparked a renewed interest in an unconventional computing paradigm: neuromorphic (brain-inspired) computing. However,…

Deep neural networks (DNNs) are reshaping the field of information processing. With their exponential growth challenging existing electronic hardware, optical neural networks (ONNs) are emerging to process DNN tasks in the optical domain…

Machine learning methods, in particular deep learning methods such as artificial neural networks (ANNs) with many layers, have become widespread and useful tools in nuclear physics. However, these ANNs are typically treated as ``black…

Accurate prediction of materials phase diagrams from first principles remains a central challenge in computational materials science. Machine-learning interatomic potentials can provide near-DFT accuracy at a fraction of the cost, but their…

Optical neural networks (ONNs) are emerging as a promising neuromorphic computing paradigm for object recognition, offering unprecedented advantages in light-speed computation, ultra-low power consumption, and inherent parallelism. However,…

Using machine learning, we explore the utility of various deep neural networks (NN) when applied to high harmonic generation (HHG) scenarios. First, we train the NNs to predict the time-dependent dipole and spectra of HHG emission from…

Deep Learning has been shown to learn efficient representations for structured data such as image, text or audio. In this chapter, we present neural network architectures that are able to learn efficient representations of molecules and…

The recently developed Deep Potential [Phys. Rev. Lett. 120, 143001, 2018] is a powerful method to represent general inter-atomic potentials using deep neural networks. The success of Deep Potential rests on the proper treatment of locality…

Recent Deep Neural Networks (DNNs) managed to deliver superhuman accuracy levels on many AI tasks. Several applications rely more and more on DNNs to deliver sophisticated services and DNN accelerators are becoming integral components of…