相关论文: Equivariant Blurring Diffusion for Hierarchical Mo…

Convolutional networks are successful, but they have recently been outperformed by new neural networks that are equivariant under rotations and translations. These new networks work better because they do not struggle with learning each…

Geometric graph neural networks (GNNs) that respect E(3) symmetries have achieved strong performance on small molecule modeling, but they face scalability and expressiveness challenges when applied to large biomolecules such as RNA and…

We present a few recent developments in the field of electron backscatter diffraction (EBSD). We highlight how open source algorithms and open data formats can be used to rapidly to develop microstructural insight of materials. We include…

Three-dimensional molecular generators based on diffusion models can now reach near-crystallographic accuracy, yet they remain fragmented across tasks. SMILES-only inputs, two-stage pretrain-finetune pipelines, and one-task-one-model…

Accurate prediction of compound-protein interactions (CPI) remains a cornerstone challenge in computational drug discovery. While existing sequence-based approaches leverage molecular fingerprints or graph representations, they critically…

While diffusion models can learn complex distributions, sampling requires a computationally expensive iterative process. Existing distillation methods enable efficient sampling, but have notable limitations, such as performance degradation…

In this paper, we propose Multiresolution Equivariant Graph Variational Autoencoders (MGVAE), the first hierarchical generative model to learn and generate graphs in a multiresolution and equivariant manner. At each resolution level, MGVAE…

Graph generation techniques are increasingly being adopted for drug discovery. Previous graph generation approaches have utilized relatively small molecular building blocks such as atoms or simple cycles, limiting their effectiveness to…

Most earlier 3D structure-based molecular generation approaches follow an atom-wise paradigm, incrementally adding atoms to a partially built molecular fragment within protein pockets. These methods, while effective in designing tightly…

We develop a generalized 3D shape generation prior model, tailored for multiple 3D tasks including unconditional shape generation, point cloud completion, and cross-modality shape generation, etc. On one hand, to precisely capture local…

Generating multiview images from a single view facilitates the rapid generation of a 3D mesh conditioned on a single image. Recent methods that introduce 3D global representation into diffusion models have shown the potential to generate…

Generative models have shown strong generation ability while efficient likelihood estimation is less explored. Energy-based models~(EBMs) define a flexible energy function to parameterize unnormalized densities efficiently but are notorious…

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…

Solving partial differential equations (PDEs) on fine spatio-temporal scales for high-fidelity solutions is critical for numerous scientific breakthroughs. Yet, this process can be prohibitively expensive, owing to the inherent complexities…

Inverse design problems are common in engineering and materials science. The forward direction, i.e., computing output quantities from design parameters, typically requires running a numerical simulation, such as a FEM, as an intermediate…

Molecular 3D conformations play a key role in determining how molecules interact with other molecules or protein surfaces. Recent deep learning advancements have improved conformation prediction, but slow training speeds and difficulties in…

Diffusion models generate high-quality images but require dozens of forward passes. We introduce Distribution Matching Distillation (DMD), a procedure to transform a diffusion model into a one-step image generator with minimal impact on…

The Graph Edit Distance (GED) problem, which aims to compute the minimum number of edit operations required to transform one graph into another, is a fundamental challenge in graph analysis with wide-ranging applications. However, due to…

Mass spectrometry plays a fundamental role in elucidating the structures of unknown molecules and subsequent scientific discoveries. One formulation of the structure elucidation task is the conditional de novo generation of molecular…

Precise geometric control in image generation is essential for engineering \& product design and creative industries to control 3D object features accurately in image space. Traditional 3D editing approaches are time-consuming and demand…