相关论文: On Kinetic Optimal Probability Paths for Generativ…

We present a new efficient transition pathway search method based on the least action principle and the Gaussian process regression method. Most pathway search methods developed so far rely on string representations, which approximate a…

Recent method developments involving path integral simulations have come a long way in making these techniques practical for studying condensed phase non-equilibrium phenomena. One of the main difficulties that still needs to be surmounted…

Wasserstein Gradient Flow (WGF) describes the gradient dynamics of probability density within the Wasserstein space. WGF provides a promising approach for conducting optimization over the probability distributions. Numerically approximating…

Latent generative models are increasingly shifting from traditional VAEs toward representation autoencoders and semantically aligned latent spaces, which lift images into higher-dimensional feature domains where semantic factors become more…

Generative models aim to learn the distribution of datasets, such as images, so as to be able to generate samples that statistically resemble real data. However, learning the underlying probability distribution can be very challenging and…

We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…

The generation of 3D molecules requires simultaneously deciding the categorical features~(atom types) and continuous features~(atom coordinates). Deep generative models, especially Diffusion Models (DMs), have demonstrated effectiveness in…

In generative modeling, numerous successful approaches leverage a low-dimensional latent space, e.g., Stable Diffusion models the latent space induced by an encoder and generates images through a paired decoder. Although the selection of…

The optimization of radiofrequency-wave (RF) systems for fusion experiments is often performed using ray-tracing codes, which rely on the geometrical-optics (GO) approximation. However, GO fails at caustics such as cutoffs and focal points,…

We introduce a novel formulation of motion planning, for continuous-time trajectories, as probabilistic inference. We first show how smooth continuous-time trajectories can be represented by a small number of states using sparse Gaussian…

We present a newly developed -Gaussian Swarm Quantum-like Particle Optimization (q-GSQPO) algorithm to determine the global minimum of the potential energy function. Swarm Quantum-like Particle Optimization (SQPO) algorithms have been…

The Efficient Global Optimization (EGO) algorithm uses a conditional Gaus-sian Process (GP) to approximate an objective function known at a finite number of observation points and sequentially adds new points which maximize the Expected…

The calculation of minimum energy paths for transitions such as atomic and/or spin re-arrangements is an important task in many contexts and can often be used to determine the mechanism and rate of transitions. An important challenge is to…

Some recent methods for lossy signal and image compression store only a few selected pixels and fill in the missing structures by inpainting with a partial differential equation (PDE). Suitable operators include the Laplacian, the…

The need to reason about uncertainty in large, complex, and multi-modal datasets has become increasingly common across modern scientific environments. The ability to transform samples from one distribution $P$ to another distribution $Q$…

Current methods for stochastic hyperparameter learning in Gaussian Processes (GPs) rely on approximations, such as computing biased stochastic gradients or using inducing points in stochastic variational inference. However, when using such…

Symmetric positive definite~(SPD) matrices have shown important value and applications in statistics and machine learning, such as FMRI analysis and traffic prediction. Previous works on SPD matrices mostly focus on discriminative models,…

Monte Carlo methods are state-of-the-art when it comes to dosimetric computations in radiotherapy. However, the execution time of these methods suffers in high-collisional regimes. We address this problem by introducing a kinetic-diffusion…

We present a data structure that we call a Dynamic Representative Set. In its most basic form, it is given two parameters $0< k < n$ and allows us to maintain a representation of a family $\mathcal{F}$ of subsets of $\{1,\ldots,n\}$. It…

We introduce the Approximated Optimal Transport (AOT) technique, a novel training scheme for diffusion-based generative models. Our approach aims to approximate and integrate optimal transport into the training process, significantly…