相关论文: MING: A Functional Approach to Learning Molecular …

Recent advances in machine learning for molecules exhibit great potential for facilitating drug discovery from in silico predictions. Most models for molecule generation rely on the decomposition of molecules into frequently occurring…

Molecular generation and molecular property prediction are both crucial for drug discovery, but they are often developed independently. Inspired by recent studies, which demonstrate that diffusion model, a prominent generative approach, can…

Molecule generation is a challenging open problem in cheminformatics. Currently, deep generative approaches addressing the challenge belong to two broad categories, differing in how molecules are represented. One approach encodes molecular…

Generating molecular structures with desired properties is a critical task with broad applications in drug discovery and materials design. We propose 3M-Diffusion, a novel multi-modal molecular graph generation method, to generate diverse,…

In many domains generating variable length sequences through insertions provides greater flexibility over autoregressive models. However, the action space of insertion models is much larger than that of autoregressive models (ARMs) making…

Molecule generation is a very important practical problem, with uses in drug discovery and material design, and AI methods promise to provide useful solutions. However, existing methods for molecule generation focus either on 2D graph…

Diffusion-based generative modeling has been achieving state-of-the-art results on various generation tasks. Most diffusion models, however, are limited to a single-generation modeling. Can we generalize diffusion models with the ability of…

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…

We study how to generate molecule conformations (i.e., 3D structures) from a molecular graph. Traditional methods, such as molecular dynamics, sample conformations via computationally expensive simulations. Recently, machine learning…

This article considers the generative modeling of the (mixed) states of quantum systems, and an approach based on denoising diffusion model is proposed. The key contribution is an algorithmic innovation that respects the physical nature of…

Recent advances in computer vision have led to significant progress in the generation of realistic image data, with denoising diffusion probabilistic models proving to be a particularly effective method. In this study, we demonstrate that…

Beyond high-fidelity image synthesis, diffusion models have recently exhibited promising results in dense visual perception tasks. However, most existing work treats diffusion models as a standalone component for perception tasks, employing…

We propose a novel approach to learning the generative neural fields represented by linear combinations of implicit basis networks. Our algorithm learns basis networks in the form of implicit neural representations and their coefficients in…

In numerical simulation, structured mesh generation often requires a lot of time and manpower investment. The general scheme for structured quad mesh generation is to find a mapping between the computational domain and the physical domain.…

Purpose: Magnetic Resonance Imaging (MRI) enables non-invasive assessment of brain abnormalities during early life development. Permanent magnet scanners operating in the neonatal intensive care unit (NICU) facilitate MRI of sick infants,…

Recently, diffusion model have demonstrated impressive image generation performances, and have been extensively studied in various computer vision tasks. Unfortunately, training and evaluating diffusion models consume a lot of time and…

The particle-in-cell numerical method of plasma physics balances a trade-off between computational cost and intrinsic noise. Inference on data produced by these simulations generally consists of binning the data to recover the particle…

We introduce Equivariant Neural Diffusion (END), a novel diffusion model for molecule generation in 3D that is equivariant to Euclidean transformations. Compared to current state-of-the-art equivariant diffusion models, the key innovation…

Diffusion has emerged as a powerful framework for generative modeling, achieving remarkable success in applications such as image and audio synthesis. Enlightened by this progress, we propose a novel diffusion-based approach for symbolic…

Molecular representations fundamentally shape how machine learning systems reason about molecular structure and physical properties. Most existing approaches adopt a discrete pipeline: molecules are encoded as sequences, graphs, or point…