相关论文: Efficient Generation of Molecular Clusters with Du…

We present an unsupervised data processing workflow that is specifically designed to obtain a fast conformational clustering of long molecular dynamics simulation trajectories. In this approach we combine two dimensionality reduction…

Crystalline materials are a fundamental component in next-generation technologies, yet modeling their distribution presents unique computational challenges. Of the plausible arrangements of atoms in a periodic lattice only a vanishingly…

Clustering techniques are very attractive for extracting and identifying patterns in datasets. However, their application to very large spatial datasets presents numerous challenges such as high-dimensionality data, heterogeneity, and high…

Generating molecular dynamics (MD) trajectories using deep generative models has attracted increasing attention, yet remains inherently challenging due to the limited availability of MD data and the complexities involved in modeling…

Identifying low-energy adsorption geometries on catalytic surfaces is a practical bottleneck for computational heterogeneous catalysis: the difficulty lies not only in the cost of density functional theory (DFT) but in proposing initial…

Flow matching has recently emerged as a promising alternative to diffusion-based generative models, offering faster sampling and simpler training by learning continuous flows governed by ordinary differential equations. Despite growing…

Methods for jointly generating molecular graphs along with their 3D conformations have gained prominence recently due to their potential impact on structure-based drug design. Current approaches, however, often suffer from very slow…

Deep generative models have achieved tremendous success in designing novel drug molecules in recent years. A new thread of works have shown the great potential in advancing the specificity and success rate of in silico drug design by…

Iterative generative models such as Flow Matching and Diffusion models have demonstrated strong test-time scaling behavior, where additional inference computation can improve generation quality. In contrast, Drift Models offer efficient…

Combining discrete and continuous data is an important capability for generative models. We present Discrete Flow Models (DFMs), a new flow-based model of discrete data that provides the missing link in enabling flow-based generative models…

Recently, Flow Matching models have pushed the boundaries of high-fidelity data generation across a wide range of domains. It typically employs a single large network to learn the entire generative trajectory from noise to data. Despite…

Mass spectrometry (MS) stands as a cornerstone analytical technique for molecular identification, yet de novo structure elucidation from spectra remains challenging due to the combinatorial complexity of chemical space and the inherent…

Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…

Flow matching has emerged as a simulation-free alternative to diffusion-based generative modeling, producing samples by solving an ODE whose time-dependent velocity field is learned along an interpolation between a simple source…

Predicting low-energy molecular conformations given a molecular graph is an important but challenging task in computational drug discovery. Existing state-of-the-art approaches either resort to large scale transformer-based models that…

Recent advances in fast sampling methods for diffusion models have demonstrated significant potential to accelerate generation on image modalities. We apply these methods to 3-dimensional molecular conformations by building on the recently…

Current discriminative depth estimation methods often produce blurry artifacts, while generative approaches suffer from slow sampling due to curvatures in the noise-to-depth transport. Our method addresses these challenges by framing depth…

Diffusion- and flow-based models have emerged as state-of-the-art generative modeling approaches, but they require many sampling steps. Consistency models can distill these models into efficient one-step generators; however, unlike flow-…

The performance of flow matching and diffusion models can be greatly improved at inference time using reward alignment algorithms, yet efficiency remains a major limitation. While several algorithms were proposed, we demonstrate that a…

The numerical simulation of multiphase flows involving dispersed components with large scale disparities, such as the collisions between millimeter-sized bubbles and micron-sized mineral particles in flotation, poses a significant…