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

Machine learning-based interatomic potentials and force fields depend critically on accurate atomic structures, yet such data are scarce due to the limited availability of experimentally resolved crystals. Although atomic-resolution…

We provide an overview of the diffusion model as a method to generate new samples. Generative models have been recently adopted for tasks such as art generation (Stable Diffusion, Dall-E) and text generation (ChatGPT). Diffusion models in…

Diffusion generative models have emerged as a powerful framework for addressing problems in structural biology and structure-based drug design. These models operate directly on 3D molecular structures. Due to the unfavorable scaling of…

Retrieval-augmented generation (RAG) has evolved into a family of paradigms with distinct performance profiles and resource demands, turning paradigm selection into a multi-criteria, context-dependent decision problem. Nevertheless,…

We propose a geometry-to-flow diffusion model that utilizes obstacle shape as input to predict a flow field around an obstacle. The model is based on a learnable Markov transition kernel to recover the data distribution from the Gaussian…

A range of generative machine learning models for the design of novel molecules and materials have been proposed in recent years. Models that can generate three-dimensional structures are particularly suitable for quantum chemistry…

Generating molecules that bind to specific proteins is an important but challenging task in drug discovery. Previous works usually generate atoms in an auto-regressive way, where element types and 3D coordinates of atoms are generated one…

Text-to-image diffusion models have drawn significant attention for their ability to generate diverse and high-fidelity images. However, when generating from multi-concept prompts, one concept token often dominates the generation,…

Billions of organic molecules are known, but only a tiny fraction of the functional inorganic materials have been discovered, a particularly relevant problem to the community searching for new quantum materials. Recent advancements in…

Deep generative models have achieved tremendous success in structure-based drug design in recent years, especially for generating 3D ligand molecules that bind to specific protein pocket. Notably, diffusion models have transformed ligand…

Three-dimensional geometric data offer an excellent domain for studying representation learning and generative modeling. In this paper, we look at geometric data represented as point clouds. We introduce a deep AutoEncoder (AE) network with…

Diffusion models, as a novel generative paradigm, have achieved remarkable success in various image generation tasks such as image inpainting, image-to-text translation, and video generation. Graph generation is a crucial computational task…

We introduce and evaluate a set of feature vector representations of crystal structures for machine learning (ML) models of formation energies of solids. ML models of atomization energies of organic molecules have been successful using a…

Diffusion models have emerged as a powerful class of generative models for molecular design, capable of capturing complex structural distributions and achieving high fidelity in 3D molecule generation. However, their widespread use remains…

Diffusion Generative Models (DGM) have rapidly surfaced as emerging topics in the field of computer vision, garnering significant interest across a wide array of deep learning applications. Despite their high computational demand, these…

Crystal modeling spans a family of conditional and unconditional generation tasks, including crystal structure prediction (CSP) and de novo generation (DNG). While recent deep generative models have shown promising performance, they remain…

We introduce a new family of physics-inspired generative models termed PFGM++ that unifies diffusion models and Poisson Flow Generative Models (PFGM). These models realize generative trajectories for $N$ dimensional data by embedding paths…

Latent diffusion models have established a new state-of-the-art in high-resolution visual generation. Integrating Vision Foundation Model priors improves generative efficiency, yet existing latent designs remain largely heuristic. These…

Due to the vast chemical space, discovering materials with a specific function is challenging. Chemical formulas are obligated to conform to a set of exacting criteria such as charge neutrality, balanced electronegativity, synthesizability,…

Diffusion models often yield highly curved trajectories and noisy score targets due to an uninformative, memoryless forward process that induces independent data-noise coupling. We propose Adjoint Schr\"odinger Bridge Matching (ASBM), a…