相关论文: Score-based 3D molecule generation with neural fie…

De novo 3D molecule generation is a pivotal task in drug discovery. However, many recent geometric generative models struggle to produce high-quality 3D structures, even if they maintain 2D validity and topological stability. To tackle this…

Recent years have witnessed the emergence of 3D medical imaging techniques with the development of 3D sensors and technology. Due to the presence of noise in image acquisition, registration researchers focused on an alternative way to…

Although generative models hold promise for discovering molecules with optimized desired properties, they often fail to suggest synthesizable molecules that improve upon the known molecules seen in training. We find that a key limitation is…

Molecule generation is advancing rapidly in chemical discovery and drug design. Flow matching methods have recently set the state of the art (SOTA) in unconditional molecule generation, surpassing score-based diffusion models. However,…

Molecules have various computational representations, including numerical descriptors, strings, graphs, point clouds, and surfaces. Each representation method enables the application of various machine learning methodologies from linear…

Conformational ensembles of protein structures are immensely important both for understanding protein function and drug discovery in novel modalities such as cryptic pockets. Current techniques for sampling ensembles such as molecular…

Gaussian Probability Path based Generative Models (GPPGMs) generate data by reversing a stochastic process that progressively corrupts samples with Gaussian noise. Despite state-of-the-art results in 3D molecular generation, their…

Accurate segmentation of 3-D cell nuclei in microscopy images is essential for the study of nuclear organization, gene expression, and cell morphodynamics. Current image segmentation methods are challenged by the complexity and variability…

This paper introduces a method for learning to generate line drawings from 3D models. Our architecture incorporates a differentiable module operating on geometric features of the 3D model, and an image-based module operating on view-based…

Diffusion models have demonstrated remarkable success in various domains, including molecular generation. However, conditional molecular generation remains a fundamental challenge due to an intrinsic trade-off between targeting specific…

Discovery of atomistic systems with desirable properties is a major challenge in chemistry and material science. Here we introduce a novel, autoregressive, convolutional deep neural network architecture that generates molecular equilibrium…

Designing molecular structures with desired chemical properties is an essential task in drug discovery and material design. However, finding molecules with the optimized desired properties is still a challenging task due to combinatorial…

Large language models have emerged as transformative tools in molecular science, demonstrating remarkable potential in molecular property prediction and de novo molecular design. However, their application to spectroscopy remains notably…

Advances in 3D generation have facilitated sequential 3D model generation (a.k.a 4D generation), yet its application for animatable objects with large motion remains scarce. Our work proposes AnimatableDreamer, a text-to-4D generation…

Ground-state 3D geometries of molecules are essential for many molecular analysis tasks. Modern quantum mechanical methods can compute accurate 3D geometries but are computationally prohibitive. Currently, an efficient alternative to…

We present Animus3D, a text-driven 3D animation framework that generates motion field given a static 3D asset and text prompt. Previous methods mostly leverage the vanilla Score Distillation Sampling (SDS) objective to distill motion from…

De novo design of molecules has recently enjoyed the power of generative deep neural networks. Current approaches aim to generate molecules either resembling the properties of the molecules of the training set or molecules that are…

Efficiently retrieving an enormous chemical library to design targeted molecules is crucial for accelerating drug discovery, organic chemistry, and optoelectronic materials. Despite the emergence of generative models to produce novel…

Many generative applications, such as synthesis-based 3D molecular design, involve constructing compositional objects with continuous features. Here, we introduce Compositional Generative Flows (CGFlow), a novel framework that extends flow…

De novo generation of hit-like molecules is a challenging task in the drug discovery process. Most methods in previous studies learn the semantics and syntax of molecular structures by analyzing molecular graphs or simplified molecular…