相关论文: Combined Representation and Generation with Diffus…

The ability to make sense of the massive amounts of high-dimensional data generated from molecular dynamics (MD) simulations is heavily dependent on the knowledge of a low dimensional manifold (parameterized by a reaction coordinate or RC)…

Molecular dynamics simulations offer detailed insights into atomic motions but face timescale limitations. Enhanced sampling methods have addressed these challenges but even with machine learning, they often rely on pre-selected…

Identifying the dynamical state variables of a system from high-dimensional observations is a central problem across physical sciences. The challenge is that the state variables are not directly observable and must be inferred from raw…

Markov state models (MSMs) are valuable for studying dynamics of protein conformational changes via statistical analysis of molecular dynamics (MD) simulations. In MSMs, the complex configuration space is coarse-grained into conformational…

We address the question of characterizing and finding optimal representations for supervised learning. Traditionally, this question has been tackled using the Information Bottleneck, which compresses the inputs while retaining information…

The weighted ensemble (WE) method stands out as a widely used segment-based sampling technique renowned for its rigorous treatment of kinetics. The WE framework typically involves initially mapping the configuration space onto a…

Few-shot learning (FSL), which aims to classify unseen classes with few samples, is challenging due to data scarcity. Although various generative methods have been explored for FSL, the entangled generation process of these methods…

An effective implementation of enhanced sampling algorithms for molecular dynamics simulations requires a priori knowledge of the approximate reaction coordinate describing the relevant mechanisms in the system. Here we demonstrate how the…

The Symmetric Information Bottleneck (SIB), an extension of the more familiar Information Bottleneck, is a dimensionality reduction technique that simultaneously compresses two random variables to preserve information between their…

Information bottleneck is an information-theoretic principle of representation learning that aims to learn a maximally compressed representation that preserves as much information about labels as possible. Under this principle, two…

This paper describes a novel design of a neural network-based speech generation model for learning prosodic representation.The problem of representation learning is formulated according to the information bottleneck (IB) principle. A…

Learning effective joint embedding for cross-modal data has always been a focus in the field of multimodal machine learning. We argue that during multimodal fusion, the generated multimodal embedding may be redundant, and the discriminative…

Multimodal data has significantly advanced recommendation systems by integrating diverse information sources to model user preferences and item characteristics. However, these systems often struggle with redundant and irrelevant…

The Information Bottleneck (IB) principle offers an information-theoretic framework for analyzing the training process of deep neural networks (DNNs). Its essence lies in tracking the dynamics of two mutual information (MI) values: between…

The paradigm shift toward structure-driven molecule generation has been propelled by advances in deep generative models, such as variational auto-encoders and diffusion models. However, these generative models for molecular design remain…

Several self-supervised representation learning methods have been proposed for reinforcement learning (RL) with rich observations. For real-world applications of RL, recovering underlying latent states is crucial, particularly when sensory…

Markov processes are widely used mathematical models for describing dynamic systems in various fields. However, accurately simulating large-scale systems at long time scales is computationally expensive due to the short time steps required…

We propose a new GAN-based unsupervised model for disentangled representation learning. The new model is discovered in an attempt to utilize the Information Bottleneck (IB) framework to the optimization of GAN, thereby named IB-GAN. The…

Deep neural networks (DNNs) have achieved significant success in various applications with large-scale and balanced data. However, data in real-world visual recognition are usually long-tailed, bringing challenges to efficient training and…

The information bottleneck framework provides a systematic approach to learning representations that compress nuisance information in the input and extract semantically meaningful information about predictions. However, the choice of a…