相关论文: Active Learning for Machine Learning Driven Molecu…

Simulations of biological macromolecules play an important role in understanding the physical basis of a number of complex processes such as protein folding. Even with increasing computational power and evolution of specialized…

We present a machine learning framework to train and validate neural networks to predict the anisotropic elastic response of the monoclinic organic molecular crystal $\beta$-HMX in the geometrical nonlinear regime. A filtered molecular…

Gaussian process (GP) regression is a popular surrogate modeling tool for computer simulations in engineering and scientific domains. However, it often struggles with high computational costs and low prediction accuracy when the simulation…

We introduce Active Predictive Coding Networks (APCNs), a new class of neural networks that solve a major problem posed by Hinton and others in the fields of artificial intelligence and brain modeling: how can neural networks learn…

Recently many first and second order variants of SGD have been proposed to facilitate training of Deep Neural Networks (DNNs). A common limitation of these works stem from the fact that they use the same learning rate across all instances…

Simulating large proteins using traditional molecular dynamics (MD) is computationally demanding. To address this challenge, we propose a novel tree-structured coarse-grained model that efficiently captures protein dynamics. By leveraging a…

We present the construction of molecular force fields for small molecules (less than 25 atoms) using the recently developed symmetrized gradient-domain machine learning (sGDML) approach [Chmiela et al., Nat. Commun. 9, 3887 (2018); Sci.…

Objective: Multi-modal functional magnetic resonance imaging (fMRI) can be used to make predictions about individual behavioral and cognitive traits based on brain connectivity networks. Methods: To take advantage of complementary…

Constructing datasets representative of the target domain is essential for training effective machine learning models. Active learning (AL) is a promising method that iteratively extends training data to enhance model performance while…

Coarse-grained (CG) modeling enables molecular simulations to reach time and length scales inaccessible to fully atomistic methods. For classical CG models, the choice of mapping, that is, how atoms are grouped into CG sites, is a major…

A novel machine learning approach is used to provide further insight into atomic nuclei and to detect orderly patterns amidst a vast data of large-scale calculations. The method utilizes a neural network that is trained on ab initio results…

Efficiently creating a concise but comprehensive data set for training machine-learned interatomic potentials (MLIPs) is an under-explored problem. Active learning, which uses biased or unbiased molecular dynamics (MD) to generate candidate…

Traditional energy-based learning models associate a single energy metric to each configuration of variables involved in the underlying optimization process. Such models associate the lowest energy state to the optimal configuration of…

A framework to learn a multi-modal distribution is proposed, denoted as the Conditional Quantum Generative Adversarial Network (C-qGAN). The neural network structure is strictly within a quantum circuit and, as a consequence, is shown to…

For training fully-connected neural networks (FCNNs), we propose a practical approximate second-order method including: 1) an approximation of the Hessian matrix and 2) a conjugate gradient (CG) based method. Our proposed approximate…

Self-supervised pretraining from static structures of drug-like compounds and proteins enable powerful learned feature representations. Learned features demonstrate state of the art performance on a range of predictive tasks including…

The problem of learning the structure of a high dimensional graphical model from data has received considerable attention in recent years. In many applications such as sensor networks and proteomics it is often expensive to obtain samples…

Machine learning in medical imaging during clinical routine is impaired by changes in scanner protocols, hardware, or policies resulting in a heterogeneous set of acquisition settings. When training a deep learning model on an initial…

Compressive sensing (CS) is widely used to reduce the acquisition time of magnetic resonance imaging (MRI). Although state-of-the-art deep learning based methods have been able to obtain fast, high-quality reconstruction of CS-MR images,…

Active learning (AL) is a machine learning algorithm that can achieve greater accuracy with fewer labeled training instances, for having the ability to ask oracles to label the most valuable unlabeled data chosen iteratively and…