相关论文: Transferable neural networks for enhanced sampling…

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…

Probabilistic models with discrete latent variables naturally capture datasets composed of discrete classes. However, they are difficult to train efficiently, since backpropagation through discrete variables is generally not possible. We…

Identifying a reduced set of collective variables is critical for understanding atomistic simulations and accelerating them through enhanced sampling techniques. Recently, several methods have been proposed to learn these variables directly…

Predicting protein properties is paramount for biological and medical advancements. Current protein engineering mutates on a typical protein, called the wild-type, to construct a family of homologous proteins and study their properties.…

The observation and description of collective excitations in solids is a fundamental issue when seeking to understand the physics of a many-body system. Analysis of these excitations is usually carried out by measuring the dynamical…

The incorporation of prior knowledge into learning is essential in achieving good performance based on small noisy samples. Such knowledge is often incorporated through the availability of related data arising from domains and tasks similar…

Developing accurate and efficient coarse-grained representations of proteins is crucial for understanding their folding, function, and interactions over extended timescales. Our methodology involves simulating proteins with molecular…

Unsupervised Multiple Domain Translation is the task of transforming data from one domain to other domains without having paired data to train the systems. Typically, methods based on Generative Adversarial Networks (GANs) are used to…

Extracting insight from the enormous quantity of data generated from molecular simulations requires the identification of a small number of collective variables whose corresponding low-dimensional free-energy landscape retains the essential…

Learning on synthetic data and transferring the resulting properties to their real counterparts is an important challenge for reducing costs and increasing safety in machine learning. In this work, we focus on autoencoder architectures and…

Continuously-observed event occurrences, often exhibit self- and mutually-exciting effects, which can be well modeled using temporal point processes. Beyond that, these event dynamics may also change over time, with certain periodic trends.…

Long-term biomolecular dynamics are critical for understanding key evolutionary transformations in molecular systems. However, capturing these processes requires extended simulation timescales that often exceed the practical limits of…

The study of the rare transitions that take place between long lived metastable states is a major challenge in molecular dynamics simulations. Many of the methods suggested to address this problem rely on the identification of the slow…

While different neural models often exhibit latent spaces that are alike when exposed to semantically related data, this intrinsic similarity is not always immediately discernible. Towards a better understanding of this phenomenon, our work…

Generalizable protein function prediction is increasingly constrained by the growing mismatch between exponentially expanding sequences of environmental proteins and the comparatively slow accumulation of experimentally verified functional…

Automatic Modulation Recognition (AMR) plays a crucial role in wireless communication systems. Deep learning AMR strategies have achieved tremendous success in recent years. Modulated signals exhibit long temporal dependencies, and…

Variational autoencoders often assume isotropic Gaussian priors and mean-field posteriors, hence do not exploit structure in scenarios where we may expect similarity or consistency across latent variables. Gaussian process variational…

Feature transformation plays a critical role in enhancing machine learning model performance by optimizing data representations. Recent state-of-the-art approaches address this task as a continuous embedding optimization problem, converting…

Probability density function estimation with weighted samples is the main foundation of all adaptive importance sampling algorithms. Classically, a target distribution is approximated either by a non-parametric model or within a parametric…

Distributed optimization is fundamental to large-scale machine learning and control applications. Among existing methods, the alternating direction method of multipliers (ADMM) has gained popularity due to its strong convergence guarantees…