相关论文: Generating Symmetric Materials using Latent Flow M…

Accelerating inverse design of crystalline materials with generative models has significant implications for a range of technologies. Unlike other atomic systems, 3D crystals are invariant to discrete groups of isometries called the space…

We present SOPHY, a generative model for 3D physics-aware shape synthesis. Unlike existing 3D generative models that focus solely on static geometry or 4D models that produce physics-agnostic animations, our method jointly synthesizes…

This paper strives for image editing via generative models. Flow Matching is an emerging generative modeling technique that offers the advantage of simple and efficient training. Simultaneously, a new transformer-based U-ViT has recently…

Conventional generative models for materials discovery are predominantly trained and validated using data from Density Functional Theory (DFT) with approximate exchange-correlation functionals. This creates a fundamental bottleneck: these…

Flow-based models have proven successful for time-series generation, particularly when defined in lower-dimensional latent spaces that enable efficient sampling. However, how to design latent representations with desirable equivariance…

Inverse design of solid-state materials with desired properties represents a formidable challenge in materials science. Although recent generative models have demonstrated potential, their adoption has been hindered by limitations such as…

Non-contrast CT (NCCT) imaging may reduce image contrast and anatomical visibility, potentially increasing diagnostic uncertainty. In contrast, contrast-enhanced CT (CECT) facilitates the observation of regions of interest (ROI). Leading…

Material discovery is a critical area of research with the potential to revolutionize various fields, including carbon capture, renewable energy, and electronics. However, the immense scale of the chemical space makes it challenging to…

Atomic transport underpins the performance of materials in technologies such as energy storage and electronics, yet its simulation remains computationally demanding. In particular, modeling ionic diffusion in solid-state electrolytes (SSEs)…

Deep generative models have shown promise for modeling metal-organic frameworks (MOFs), but existing approaches (1) rely on coarse-grained representations that assume fixed bond lengths and angles, and (2) neglect the MOF-adsorbate…

We propose continuous adversarial flow models, a type of continuous-time flow model trained with an adversarial objective. Unlike flow matching, which uses a fixed mean-squared-error criterion, our approach introduces a learned…

The discovery of inorganic crystal structures with targeted properties is a significant challenge in materials science. Generative models, especially state-of-the-art diffusion models, offer the promise of modeling complex data…

Generative modeling of physical systems, such as molecules, requires learning distributions that are invariant under global symmetries, such as rotations in three-dimensional space. Equivariant diffusion and flow matching models can…

Designing inorganic crystalline materials with tailored properties is critical to technological innovation, yet current generative computational methods often struggle to efficiently explore desired targets with sufficient interpretability.…

We present Materium: an autoregressive transformer for generating crystal structures that converts 3D material representations into token sequences. These sequences include elements with oxidation states, fractional coordinates and lattice…

The discovery of new materials is essential for enabling technological advancements. Computational approaches for predicting novel materials must effectively learn the manifold of stable crystal structures within an infinite design space.…

Generative models show great promise for the inverse design of molecules and inorganic crystals, but remain largely ineffective within more complex structures such as amorphous materials. Here, we present a diffusion model that reliably…

This paper presents a novel framework for aligning learnable latent spaces to arbitrary target distributions by leveraging flow-based generative models as priors. Our method first pretrains a flow model on the target features to capture the…

Finding a transformation between two unknown probability distributions from finite samples is crucial for modeling complex data distributions and performing tasks such as sample generation, domain adaptation and statistical inference. One…

Flow matching is a recent framework to train generative models that exhibits impressive empirical performance while being relatively easier to train compared with diffusion-based models. Despite its advantageous properties, prior methods…