相关论文: Multimodal Crystal Flow: Any-to-Any Modality Gener…

The discovery of new materials using crystal structure prediction (CSP) based on generative machine learning models has become a significant research topic in recent years. In this paper, we study invariance and continuity in the generative…

Mean flow (MeanFlow) enables efficient, high-fidelity image generation, yet its single-function evaluation (1-NFE) generation often cannot yield compelling results. We address this issue by introducing RMFlow, an efficient multimodal…

The discovery of novel solid-state materials, such as electrocatalysts, super-ionic conductors, or photovoltaic materials, plays a critical role in addressing various global challenges. It has, for instance, the potential to significantly…

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…

Normalizing flows (NF) are a class of powerful generative models that have gained popularity in recent years due to their ability to model complex distributions with high flexibility and expressiveness. In this work, we introduce a new type…

We present ChannelFlow-Tools, a configuration-driven framework that standardizes the end-to-end path from programmatic CAD solid generation to ML-ready inputs and targets for 3D obstructed channel flows. The toolchain integrates geometry…

Recent advances in deep learning generative models (GMs) have created high capabilities in accessing and assessing complex high-dimensional data, allowing superior efficiency in navigating vast material configuration space in search of…

Taming the generation outcome of state of the art Diffusion and Flow-Matching (FM) models without having to re-train a task-specific model unlocks a powerful tool for solving inverse problems, conditional generation, and controlled…

Deep generative models that produce novel molecular structures have the potential to facilitate chemical discovery. Flow matching is a recently proposed generative modeling framework that has achieved impressive performance on a variety of…

The generation of plausible crystal structures is often the first step in predicting the structure and properties of a material from its chemical composition. Quickly generating and predicting inorganic crystal structures is important for…

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…

Metal-organic frameworks (MOFs) are a class of crystalline materials with promising applications in many areas such as carbon capture and drug delivery. In this work, we introduce MOFFlow, the first deep generative model tailored for MOF…

We introduce SurfFlow, an open-source high-throughput workflow package designed for automated first-principles calculations of surface energies in arbitrary crystals. Our package offers a comprehensive solution capable of handling…

The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…

Machine learning interatomic potentials have revolutionized complex materials design by enabling rapid exploration of material configurational spaces via crystal structure prediction with ab initio accuracy. However, critical challenges…

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)…

Machine Learning models have emerged as a powerful tool for fast and accurate prediction of different crystalline properties. Exiting state-of-the-art models rely on a single modality of crystal data i.e. crystal graph structure, where they…

Supervised learning with deep models has tremendous potential for applications in materials science. Recently, graph neural networks have been used in this context, drawing direct inspiration from models for molecules. However, materials…

Generating high-quality time series data has emerged as a critical research topic due to its broad utility in supporting downstream time series mining tasks. A major challenge lies in modeling the intrinsic stochasticity of temporal…

Crystal Structure Prediction (CSP) is crucial in various scientific disciplines. While CSP can be addressed by employing currently-prevailing generative models (e.g. diffusion models), this task encounters unique challenges owing to the…