相关论文: Computing committors in collective variables via M…

In the study of stochastic systems, the committor function describes the probability that a system starting from an initial configuration $x$ will reach a set $B$ before a set $A$. This paper introduces an efficient and interpretable…

Efficiently compiling quantum operations remains a major bottleneck in scaling quantum computing. Today's state-of-the-art methods achieve low compilation error by combining search algorithms with gradient-based parameter optimization, but…

Spectral clustering and diffusion maps are celebrated dimensionality reduction algorithms built on eigen-elements related to the diffusive structure of the data. The core of these procedures is the approximation of a Laplacian through a…

We present MotionDiffuser, a diffusion based representation for the joint distribution of future trajectories over multiple agents. Such representation has several key advantages: first, our model learns a highly multimodal distribution…

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…

Discrete diffusion models represent a significant advance in generative modeling, demonstrating remarkable success in synthesizing complex, high-quality discrete data. However, to avoid exponential computational costs, they typically rely…

In this paper, a cooperative diffusion-based molecular communication system is considered where distributed receivers collaboratively determine a transmitter's signal. In this system, the receivers first make local hard decisions about the…

Diffusion models have demonstrated remarkable success in various image generation tasks, but their performance is often limited by the uniform processing of inputs across varying conditions and noise levels. To address this limitation, we…

As computational chemistry methods evolve, dynamic effects have been increasingly recognized to govern chemical reaction pathways in both organic and inorganic systems. Here, we introduce a committor-based workflow that integrates a…

We obtain asymptotically sharp error estimates for the consistency error of the Target Measure Diffusion map (TMDmap) (Banisch et al. 2020), a variant of diffusion maps featuring importance sampling and hence allowing input data drawn from…

Mass spectrometry plays a fundamental role in elucidating the structures of unknown molecules and subsequent scientific discoveries. One formulation of the structure elucidation task is the conditional de novo generation of molecular…

The probability that a configuration of a physical system reacts, or transitions from one metastable state to another, is quantified by the committor function. This function contains richly detailed mechanistic information about transition…

The Cambrian explosion of easily accessible pre-trained diffusion models suggests a demand for methods that combine multiple different pre-trained diffusion models without incurring the significant computational burden of re-training a…

Generating a data set that is representative of the accessible configuration space of a molecular system is crucial for the robustness of machine learned interatomic potentials (MLIP). However, the complexity of molecular systems,…

We propose a cross-entropy minimization method for finding the reaction coordinate from a large number of collective variables in complex molecular systems. This method is an extension of the likelihood maximization approach describing the…

Computing long-timescale kinetics of biomolecular processes remains a major challenge for atomistic simulations. A way out is to exploit local kinetic information to construct the global stationary flux across the reaction space. The…

Point cloud streaming is increasingly getting popular, evolving into the norm for interactive service delivery and the future Metaverse. However, the substantial volume of data associated with point clouds presents numerous challenges,…

A recent study has shown that diffusion models are well-suited for modeling the generative process of user-item interactions in recommender systems due to their denoising nature. However, existing diffusion model-based recommender systems…

Diffusion Policy (DP) has attracted significant attention as an effective method for policy representation due to its capacity to model multi-distribution dynamics. However, current DPs are often based on a single visual modality (e.g., RGB…

By decomposing the image formation process into a sequential application of denoising autoencoders, diffusion models (DMs) achieve state-of-the-art synthesis results on image data and beyond. Additionally, their formulation allows for a…