相关论文: Navigating heterogeneous protein landscapes throug…

Stochastic differential equations (SDEs) are a ubiquitous modeling framework that finds applications in physics, biology, engineering, social science, and finance. Due to the availability of large-scale data sets, there is growing interest…

Stochastic differential equations (SDEs) provide a flexible framework for modeling temporal dynamics in partially observed systems. A central task is to calibrate such models from data, which requires inferring latent trajectories and…

Inverse Protein Folding (IPF) is a critical subtask in the field of protein design, aiming to engineer amino acid sequences capable of folding correctly into a specified three-dimensional (3D) conformation. Although substantial progress has…

We propose an improved evolution strategy (ES) using a novel nonlocal gradient operator for high-dimensional black-box optimization. Standard ES methods with $d$-dimensional Gaussian smoothing suffer from the curse of dimensionality due to…

Biological oscillations are periodic changes in various signaling processes crucial for the proper functioning of living organisms. These oscillations are modeled by ordinary differential equations, with coefficient variations leading to…

The task of deducing three-dimensional molecular configurations from their two-dimensional graph representations holds paramount importance in the fields of computational chemistry and pharmaceutical development. The rapid advancement of…

We showcase important features of the dynamics of the Stochastic Gradient Descent (SGD) in the training of neural networks. We present empirical observations that commonly used large step sizes (i) lead the iterates to jump from one side of…

I propose a novel framework that integrates stochastic differential equations (SDEs) with deep generative models to improve uncertainty quantification in machine learning applications involving structured and temporal data. This approach,…

Score-based generative modeling (SBGM) has achieved state-of-the-art performance in image generation, with the quality of generated images being highly dependent on the design of the forward (diffusion) process. Among these, models based on…

Given (small amounts of) time-series' data from a high-dimensional, fine-grained, multiscale dynamical system, we propose a generative framework for learning an effective, lower-dimensional, coarse-grained dynamical model that is predictive…

In agricultural landscapes, the composition and spatial configuration of cultivated and semi-natural elements strongly impact species dynamics, their interactions and habitat connectivity. To allow for landscape structural analysis and…

Diffusion models (DMs) are a powerful generative framework that have attracted significant attention in recent years. However, the high computational cost of training DMs limits their practical applications. In this paper, we start with a…

Learning in deep neural networks (DNNs) is implemented through minimizing a highly non-convex loss function, typically by a stochastic gradient descent (SGD) method. This learning process can effectively find good wide minima without being…

Significant progress in computer hardware and software have enabled molecular dynamics (MD) simulations to model complex biological phenomena such as protein folding. However, enabling MD simulations to access biologically relevant…

Diffusion models have recently emerged as a powerful framework for generative modeling. They consist of a forward process that perturbs input data with Gaussian white noise and a reverse process that learns a score function to generate…

Distributed Deep Learning (DDL) is essential for large-scale Deep Learning (DL) training. Synchronous Stochastic Gradient Descent (SSGD) 1 is the de facto DDL optimization method. Using a sufficiently large batch size is critical to…

Hypergraph data, which capture multi-way interactions among entities, are increasingly prevalent in the big data era. Generating new hyperlinks from an observed, usually high-dimensional hypergraph is an important yet challenging task with…

We explore a framework for protein sequence representation learning that decomposes the task between manifold learning and distributional modelling. Specifically we present a Latent Space Diffusion architecture which combines a protein…

As deep learning models continue to scale, the growing computational demands have amplified the need for effective coreset selection techniques. Coreset selection aims to accelerate training by identifying small, representative subsets of…

We propose DAVIS, a Diffusion-based Audio-VIsual Separation framework that solves the audio-visual sound source separation task through generative learning. Existing methods typically frame sound separation as a mask-based regression…