相关论文: Learning reaction coordinates via cross-entropy mi…

We address the problem of {\it adaptivity} in the framework of reproducing kernel Hilbert space (RKHS) regression. More precisely, we analyze estimators arising from a linear regularization scheme $g_\lam$. In practical applications, an…

Moment approximation methods are gaining increasing attention for their use in the approximation of the stochastic kinetics of chemical reaction systems. In this paper we derive a general moment expansion method for any type of propensities…

Combined-resolution simulations are an effective way to study molecular properties across a range of length- and time-scales. These simulations can benefit from adaptive boundaries that allow the high-resolution region to adapt (change size…

This paper proposes a set of new error criteria and learning approaches, Adaptive Normalized Risk-Averting Training (ANRAT), to attack the non-convex optimization problem in training deep neural networks (DNNs). Theoretically, we…

The computational study of conformational transitions in RNA and proteins with atomistic molecular dynamics often requires suitable enhanced sampling techniques. We here introduce a novel method where concurrent metadynamics are integrated…

Finding collective variables to describe some important coarse-grained information on physical systems, in particular metastable states, remains a key issue in molecular dynamics. Recently, machine learning techniques have been intensively…

We consider a range of model potentials with metastable states undergoing molecular dynamics coupled to a thermal bath in the high friction regime, and consider how the optimal reaction coordinate depends on the diffusion anisotropy. For…

Minimizing cross-entropy is a widely used method for training artificial neural networks. Many training procedures based on backpropagation use cross-entropy directly as their loss function. Instead, this theoretical essay investigates a…

Distribution shifts are problems where the distribution of data changes between training and testing, which can significantly degrade the performance of a model deployed in the real world. Recent studies suggest that one reason for the…

We investigate and provide optimal sets of reaction coordinates for mixed pairs of molecules displaying polar, uniaxial, or spherical symmetry in two and three dimensions. These coordinates are non-redundant, i.e., they implicitly involve…

This paper outlines a methodological approach for designing adaptive agents driving themselves near points of criticality. Using a synthetic approach we construct a conceptual model that, instead of specifying mechanistic requirements to…

We propose a hybrid moment method for the multi-scale kinetic equations in the framework of the regularized moment method [7]. In this method, the fourth order moment system is chosen as the governing equations in the fluid region. When…

Probing the reaction mechanisms of supramolecular processes in soft- and biological matter, such as protein aggregation, is inherently challenging. These processes emerge from the simultaneous action of multiple molecular mechanisms, each…

Contrastive learning (CL) has been successful as a powerful representation learning method. In this paper, we propose a contrastive learning framework for cross-domain sentiment classification. We aim to induce domain invariant optimal…

In complex molecular systems, the reaction coordinate (RC) that characterizes transition pathways is essential to understand underlying molecular mechanisms. This review surveys a framework for identifying the RC by applying deep learning…

Complex data mining has wide application value in many fields, especially in the feature extraction and classification tasks of unlabeled data. This paper proposes an algorithm based on self-supervised learning and verifies its…

A novel approach for unsupervised domain adaptation for neural networks is proposed. It relies on metric-based regularization of the learning process. The metric-based regularization aims at domain-invariant latent feature representations…

In this work, we introduce a flow based machine learning approach, called reaction coordinate (RC) flow, for discovery of low-dimensional kinetic models of molecular systems. The RC flow utilizes a normalizing flow to design the coordinate…

Localization has been a challenging task for autonomous navigation. A loop detection algorithm must overcome environmental changes for the place recognition and re-localization of robots. Therefore, deep learning has been extensively…

The study of a receptor-ligand system generally relies on the analysis of its dose-response (or concentration-effect) curve, which quantifies the relation between ligand concentration and the biological effect (or cellular response) induced…