相关论文: A Deep Autoencoder Framework for Discovery of Meta…

Within the frame of an effective, coarse-grained hydrophobic-polar protein model, we employ multicanonical Monte Carlo simulations to investigate free-energy landscapes and folding channels of exemplified heteropolymer sequences, which are…

Diffusion-based samplers learn to sample complex, high-dimensional distributions using energies or log densities alone, without training data. Yet, they remain impractical for molecular sampling because they are often slower than molecular…

We present AstroVaDEr, a variational autoencoder designed to perform unsupervised clustering and synthetic image generation using astronomical imaging catalogues. The model is a convolutional neural network that learns to embed images into…

Understanding the dynamic behavior of proteins is critical to elucidating their functional mechanisms, yet generating realistic, temporally coherent trajectories of protein ensembles remains a significant challenge. In this work, we…

The typically rugged nature of molecular free energy landscapes can frustrate efficient sampling of the thermodynamically relevant phase space due to the presence of high free energy barriers. Enhanced sampling techniques can improve phase…

Despite progress in training neural networks for lossy image compression, current approaches fail to maintain both perceptual quality and abstract features at very low bitrates. Encouraged by recent success in learning discrete…

Rather than simply recognizing the action of a person individually, collective activity recognition aims to find out what a group of people is acting in a collective scene. Previ- ous state-of-the-art methods using hand-crafted potentials…

Materials informatics (MI), which uses artificial intelligence and data analysis techniques to improve the efficiency of materials development, is attracting increasing interest from industry. One of its main applications is the rapid…

Autoencoder-based structures have dominated recent learned image compression methods. However, the inherent information loss associated with autoencoders limits their rate-distortion performance at high bit rates and restricts their…

Common variable star classifiers are built only with the goal of producing the correct class labels, leaving much of the multi-task capability of deep neural networks unexplored. We present a periodic light curve classifier that combines a…

Variational autoencoders (VAEs) are widely used deep generative models capable of learning unsupervised latent representations of data. Such representations are often difficult to interpret or control. We consider the problem of…

Molecular dynamics (MD) simulations allow the exploration of the phase space of biopolymers through the integration of equations of motion of their constituent atoms. The analysis of MD trajectories often relies on the choice of collective…

Metadynamics is a commonly used and successful enhanced sampling method. By the introduction of a history dependent bias which depends on a restricted number of collective variables(CVs) it can explore complex free energy surfaces…

The electrification and automation of mobility are reshaping how cities operate on-demand transport systems. Managing Electric Autonomous Mobility-on-Demand (EAMoD) fleets effectively requires coordinating dispatch, rebalancing, and…

This paper proposes a method for performing continual learning of predictive models that facilitate the inference of future frames in video sequences. For a first given experience, an initial Variational Autoencoder, together with a set of…

Enhanced sampling methods such as metadynamics and umbrella sampling have become essential tools for exploring the configuration space of molecules and materials. At the same time, they have long faced a number of issues such as the…

Large-scale numerical simulations often produce high-dimensional gridded data that is challenging to process for downstream applications. A prime example is numerical weather prediction, where atmospheric processes are modeled using…

Molecular Dynamics (MD) simulations provide a fundamental tool for characterizing molecular behavior at full atomic resolution, but their applicability is severely constrained by the computational cost. To address this, a surge of deep…

Proteins and other macromolecules exist not in a single state but as dynamic ensembles of interconverting conformations, which are essential for catalysis, allosteric regulation, and molecular recognition. While AI-based structure…

Masked autoencoder (MAE), a simple and effective self-supervised learning framework based on the reconstruction of masked image regions, has recently achieved prominent success in a variety of vision tasks. Despite the emergence of…