相关论文: Multi-task Neural Networks for QSAR Predictions

Recurrent neural networks are a powerful tool for modeling sequential data, but the dependence of each timestep's computation on the previous timestep's output limits parallelism and makes RNNs unwieldy for very long sequences. We introduce…

Quantum state tomography (QST) aiming at reconstructing the density matrix of a quantum state plays an important role in various emerging quantum technologies. Recognizing the challenges posed by imperfect measurement data, we develop a…

The performance of a neural network for a given task is largely determined by the initial calibration of the network parameters. Yet, it has been shown that the calibration, also referred to as training, is generally NP-complete. This…

With the consolidation of deep learning in drug discovery, several novel algorithms for learning molecular representations have been proposed. Despite the interest of the community in developing new methods for learning molecular embeddings…

Neural networks enjoy widespread success in both research and industry and, with the imminent advent of quantum technology, it is now a crucial challenge to design quantum neural networks for fully quantum learning tasks. Here we propose…

Most chemical processes, such as distillation, absorption, extraction, and catalytic reactions, are extremely complex processes that are affected by multiple factors. The relationships between their input variables and output variables are…

Learning deep representations to solve complex machine learning tasks has become the prominent trend in the past few years. Indeed, Deep Neural Networks are now the golden standard in domains as various as computer vision, natural language…

Neural Representations have recently been shown to effectively reconstruct a wide range of signals from 3D meshes and shapes to images and videos. We show that, when adapted correctly, neural representations can be used to directly…

The earth system is exceedingly complex and often chaotic in nature, making prediction incredibly challenging: we cannot expect to make perfect predictions all of the time. Instead, we look for specific states of the system that lead to…

To address Quantum Artificial Neural Networks as quantum dynamical computing systems, a formalization of quantum artificial neural networks as dynamical systems is developed, expanding the concept of unitary map to the neural computation…

Neural networks can emulate nonlinear physical systems with high accuracy, yet they may produce physically-inconsistent results when violating fundamental constraints. Here, we introduce a systematic way of enforcing nonlinear analytic…

Deep Q-learning has achieved significant success in single-agent decision making tasks. However, it is challenging to extend Q-learning to large-scale multi-agent scenarios, due to the explosion of action space resulting from the complex…

Recent advances in machine-learning interatomic potentials have enabled the efficient modeling of complex atomistic systems with an accuracy that is comparable to that of conventional quantum mechanics based methods. At the same time, the…

Molecular Graph Neural Networks (GNNs) are increasingly common in drug discovery, particularly for Quantitative Structure-Activity Relationship (QSAR) studies; yet, their superiority compared to classical molecular featurisation approaches…

This paper presents a comprehensive evaluation of the potential of Quantum Convolutional Neural Networks (QCNNs) in comparison to classical Convolutional Neural Networks (CNNs) and Artificial / Classical Neural Network (ANN) models. With…

Inspired by the universal approximation theorem and widespread adoption of artificial neural network techniques in a diversity of fields, we propose feed-forward neural networks as a general purpose trial wave function for quantum Monte…

Functions are rich in meaning and can be interpreted in a variety of ways. Neural networks were proven to be capable of approximating a large class of functions[1]. In this paper, we propose a new class of neural networks called "Neural…

The applications of artificial neural networks in the cosmological field have shone successfully during the past decade, this is due to their great ability of modeling large amounts of datasets and complex nonlinear functions. However, in…

Our objective is to estimate the unknown compositional input from its output response through an unknown system after estimating the inverse of the original system with a training set. The proposed methods using artificial neural networks…

Compact neural network offers many benefits for real-world applications. However, it is usually challenging to train the compact neural networks with small parameter sizes and low computational costs to achieve the same or better model…