相关论文: AtomBench: A Benchmark for Generative Atomic Struc…

Geological parameterization entails the representation of a geomodel using a small set of latent variables and a mapping from these variables to grid-block properties such as porosity and permeability. Parameterization is useful for data…

Transition Matching (TM) is an emerging paradigm for generative modeling that generalizes diffusion and flow-matching models as well as continuous-state autoregressive models. TM, similar to previous paradigms, gradually transforms noise…

The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly…

Crystalline materials often exhibit a high level of symmetry. However, most generative models do not account for symmetry, but rather model each atom without any constraints on its position or element. We propose a generative model, Wyckoff…

This paper presents the first application of quantum generative models to learned latent space representations of computational fluid dynamics (CFD) data. While recent work has explored quantum models for learning statistical properties of…

Geological parameterization procedures entail the mapping of a high-dimensional geomodel to a low-dimensional latent variable. These parameterizations can be very useful for history matching because the number of variables to be calibrated…

Diffusion (score-based) generative models have been widely used for modeling various types of complex data, including images, audios, and point clouds. Recently, the deep connection between forward-backward stochastic differential equations…

In this paper, we present a comprehensive theoretical comparison of diffusion and flow matching under the Generator Matching framework. Despite their apparent differences, both diffusion and flow matching can be viewed under the unified…

Inverse design of inorganic crystals, in which structures are generated to satisfy a target property while preserving diversity and physical plausibility, remains more demanding than ab initio generation, as property conditioning can…

The use of generative models to sample equilibrium distributions of many-body systems, as first demonstrated by Boltzmann Generators, has attracted substantial interest due to their ability to produce unbiased and uncorrelated samples in…

Deep generative modeling provides a powerful pathway to overcome data scarcity in energy-related applications where experimental data are often limited, costly, or difficult to obtain. By learning the underlying probability distribution of…

Deep Generative Machine Learning Models (DGMs) have been growing in popularity across the design community thanks to their ability to learn and mimic complex data distributions. DGMs are conventionally trained to minimize statistical…

Generative learning generates high dimensional data based on low dimensional conditions, also called prompts. Therefore, generative learning algorithms are eligible for solving (Bayesian) inverse problems. In this article we compare a…

Deep generative models that produce novel molecular structures have the potential to facilitate chemical discovery. Diffusion models currently achieve state of the art performance for 3D molecule generation. In this work, we explore the use…

Generative models hold the promise of significantly expediting the materials design process when compared to traditional human-guided or rule-based methodologies. However, effectively generating high-quality periodic structures of materials…

Molecule generation, especially generating 3D molecular geometries from scratch (i.e., 3D \textit{de novo} generation), has become a fundamental task in drug designs. Existing diffusion-based 3D molecule generation methods could suffer from…

Latent diffusion models with Transformer architectures excel at generating high-fidelity images. However, recent studies reveal an optimization dilemma in this two-stage design: while increasing the per-token feature dimension in visual…

Generative models hold great promise for accelerating materials discovery, but their evaluation often overlooks the chemical validity and stability requirements crucial to real-world applications. Density Functional Theory (DFT) simulations…

Disordered materials such as glasses, unlike crystals, lack long range atomic order and have no periodic unit cells, yielding a high dimensional configuration space with widely varying properties. The complexity not only increases…

Quantum computing holds immense potential, yet its practical success depends on multiple factors, including advances in quantum circuit design. In this paper, we introduce a generative approach based on denoising diffusion models (DMs) to…