相关论文: Navigating heterogeneous protein landscapes throug…
This paper investigates score-based diffusion models when the underlying target distribution is concentrated on or near low-dimensional manifolds within the higher-dimensional space in which they formally reside, a common characteristic of…
Diffusion models have achieved remarkable success in high-fidelity image generation but remain computationally demanding due to their multi-step denoising process and large model sizes. Although prior work improves efficiency either by…
Common techniques for the spatial discretisation of PDEs on a macroscale grid include finite difference, finite elements and finite volume methods. Such methods typically impose assumed microscale structures on the subgrid fields, so…
Quantifying similarity between neural representations -- e.g. hidden layer activation vectors -- is a perennial problem in deep learning and neuroscience research. Existing methods compare deterministic responses (e.g. artificial networks…
Deep neural networks (DNNs) achieve remarkable performance on a wide range of tasks, yet their mathematical analysis remains fragmented: stability and generalization are typically studied in disparate frameworks and on a case-by-case basis.…
The protein folding problem has been fundamentally transformed by artificial intelligence, evolving from static structure prediction toward the modeling of dynamic conformational ensembles and complex biomolecular interactions. This review…
The discovery of governing differential equations from data is an open frontier in machine learning. The sparse identification of nonlinear dynamics (SINDy) \citep{brunton_discovering_2016} framework enables data-driven discovery of…
Denoising score matching (DSM) provides a way to learn data distributions by training a neural network to recover the score function, defined as the gradient of the log density, from noise-corrupted samples. Once trained, the score…
Geophysical model domains typically contain irregular, complex fractal-like boundaries and physical processes that act over a wide range of scales. Constructing geographically constrained boundary-conforming spatial discretizations of these…
Inverse problems and inverse design in multiphase media, i.e., recovering or engineering microstructures to achieve target macroscopic responses, require operating on discrete-valued material fields, rendering the problem non-differentiable…
Applying Differentially Private Stochastic Gradient Descent (DPSGD) to training modern, large-scale neural networks such as transformer-based models is a challenging task, as the magnitude of noise added to the gradients at each iteration…
Proteins perform critical processes in all living systems: converting solar energy into chemical energy, replicating DNA, as the basis of highly performant materials, sensing and much more. While an incredible range of functionality has…
Generative modeling has become a central paradigm in protein research, extending machine learning beyond structure prediction toward sequence design, backbone generation, inverse folding, and biomolecular interaction modeling. However, the…
Manipulating facial expressions is a challenging task due to fine-grained shape changes produced by facial muscles and the lack of input-output pairs for supervised learning. Unlike previous methods using Generative Adversarial Networks…
The decentralized gradient descent (DGD) algorithm, and its sibling, diffusion, are workhorses in decentralized machine learning, distributed inference and estimation, and multi-agent coordination. We propose a novel, principled framework…
Motivation: Despite its great success in various physical modeling, differential geometry (DG) has rarely been devised as a versatile tool for analyzing large, diverse and complex molecular and biomolecular datasets due to the limited…
Methods that generate networks sharing a given degree distribution and global clustering can induce changes in structural properties other than that controlled for. Diversity in structural properties, in turn, can affect the outcomes of…
We consider the problem of generative modeling based on smoothing an unknown density of interest in $\mathbb{R}^d$ using factorial kernels with $M$ independent Gaussian channels with equal noise levels introduced by Saremi and Srivastava…
This paper proposes a novel meta-learning approach to optimize a robust portfolio ensemble. The method uses a deep generative model to generate diverse and high-quality sub-portfolios combined to form the ensemble portfolio. The generative…
While 2D diffusion models generate realistic, high-detail images, 3D shape generation methods like Score Distillation Sampling (SDS) built on these 2D diffusion models produce cartoon-like, over-smoothed shapes. To help explain this…