Related papers: chemtrain: Learning Deep Potential Models via Auto…
This study enhances a Deep Q-Network (DQN) trading model by incorporating advanced techniques like Prioritized Experience Replay, Regularized Q-Learning, Noisy Networks, Dueling, and Double DQN. Extensive tests on assets like BTC/USD and…
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…
Deep neural networks have rightfully won the place of one of the most accurate analysis tools in high energy physics. In this paper we will cover several methods of improving the performance of a deep neural network in a classification task…
Machine learning (ML) based interatomic potentials are emerging tools for materials simulations but require a trade-off between accuracy and speed. Here we show how one can use one ML potential model to train another: we use an existing,…
With the rise of deep neural networks for quantum chemistry applications, there is a pressing need for architectures that, beyond delivering accurate predictions of chemical properties, are readily interpretable by researchers. Here, we…
Decentralized learning (DL) offers a powerful framework where nodes collaboratively train models without sharing raw data and without the coordination of a central server. In the iterative rounds of DL, models are trained locally, shared…
Modern deep neural network (DNN) training jobs use complex and heterogeneous software/hardware stacks. The efficacy of software-level optimizations can vary significantly when used in different deployment configurations. It is onerous and…
A major challenge in designing neural network (NN) systems is to determine the best structure and parameters for the network given the data for the machine learning problem at hand. Examples of parameters are the number of layers and nodes,…
Machine learning (ML) enables the development of interatomic potentials that promise the accuracy of first principles methods while retaining the low cost and parallel efficiency of empirical potentials. While ML potentials traditionally…
Training a neural network (NN) typically relies on some type of curve-following method, such as gradient descent (GD) (and stochastic gradient descent (SGD)), ADADELTA, ADAM or limited memory algorithms. Convergence for these algorithms…
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 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…
We present a neural network (NN) potential based on a new set of atomic fingerprints built upon two- and three-body contributions that probe distances and local orientational order respectively. Compared to existing NN potentials, the…
Binding energy is a fundamental thermodynamic property that governs molecular interactions, playing a crucial role in fields such as healthcare and the natural sciences. It is particularly relevant in drug development, vaccine design, and…
Training neural networks is traditionally done by providing a sequence of random mini-batches sampled uniformly from the entire training data. In this work, we analyze the effect of curriculum learning, which involves the non-uniform…
Deep learning techniques have opened a new venue for electronic structure theory in recent years. In contrast to traditional methods, deep neural networks provide much more expressive and flexible wave function ansatz, resulting in better…
Developing strong AI signifies the arrival of technological singularity, contributing greatly to advancing human civilization and resolving social issues. Neural networks (NNs) and deep learning, which utilize NNs, are expected to lead to…
Based on deep neural networks (DNNs), deep learning has been successfully applied to many problems, but its mechanism is still not well understood -- especially the reason why over-parametrized DNNs can generalize. A recent statistical…
The recent ground-breaking advances in deep learning networks ( DNNs ) make them attractive for embedded systems. However, it can take a long time for DNNs to make an inference on resource-limited embedded devices. Offloading the…
Sequences and time-series often arise in robot tasks, e.g., in activity recognition and imitation learning. In recent years, deep neural networks (DNNs) have emerged as an effective data-driven methodology for processing sequences given…