相关论文: Contact-Guided 3D Genome Structure Generation of E…
Recent advances in generative modeling, namely Diffusion models, have revolutionized generative modeling, enabling high-quality image generation tailored to user needs. This paper proposes a framework for the generative design of structural…
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,…
Obtaining 3D conformations of realistic polyatomic molecules at the quantum chemistry level remains challenging, and although recent machine learning advances offer promise, predicting large-molecule structures still requires substantial…
The E.coli transcription network has an essentially feedforward structure, with, however, abundant feedback at the level of self-regulations. Here, we investigate how these properties emerged during evolution. An assessment of the role of…
The task of deducing three-dimensional molecular configurations from their two-dimensional graph representations holds paramount importance in the fields of computational chemistry and pharmaceutical development. The rapid advancement of…
Recent text-to-image generative models have exhibited remarkable abilities in generating high-fidelity and photo-realistic images. However, despite the visually impressive results, these models often struggle to preserve plausible human…
Large text-guided diffusion models, such as DALLE-2, are able to generate stunning photorealistic images given natural language descriptions. While such models are highly flexible, they struggle to understand the composition of certain…
Recently, 3D generative models have shown promising performances in structure-based drug design by learning to generate ligands given target binding sites. However, only modeling the target-ligand distribution can hardly fulfill one of the…
A wide range of synthesized crystalline inorganic materials exhibit compositional disorder, where multiple atomic species partially occupy the same crystallographic site. As a result, the physical and chemical properties of such materials…
Since its foundations, more than one hundred years ago, the field of structural biology has strived to understand and analyze the properties of molecules and their interactions by studying the structure that they take in 3D space. However,…
Generating 3D scenes from human motion sequences supports numerous applications, including virtual reality and architectural design. However, previous auto-regression-based human-aware 3D scene generation methods have struggled to…
Boundary representation (B-rep) is the standard 3D modeling format in CAD systems, encoding both geometric primitives and topological connectivity. Despite its prevalence, deep generative modeling of valid B-rep structures remains…
Existing generative approaches for guided image synthesis of multi-object scenes typically rely on 2D controls in the image or text space. As a result, these methods struggle to maintain and respect consistent three-dimensional geometric…
Understanding the three-dimensional (3D) structure of the genome is essential for elucidating vital biological processes and their links to human disease. To determine how the genome folds within the nucleus, chromosome conformation capture…
Recent deep learning approaches seek to automate CAD creation by representing a model as a sequence of discrete commands and parameters, and then generating them using autoregressive models or continuous diffusion operating in Euclidean…
Data scarcity in medical imaging poses significant challenges due to privacy concerns. Diffusion models, a recent generative modeling technique, offer a potential solution by generating synthetic and realistic data. However, questions…
We introduce a new diffusion-based approach for shape completion on 3D range scans. Compared with prior deterministic and probabilistic methods, we strike a balance between realism, multi-modality, and high fidelity. We propose DiffComplete…
The spatial organization of the DNA in the cell nucleus plays an important role for gene regulation, DNA replication, and genomic integrity. Through the development of chromosome conformation capture experiments (such as 3C, 4C, Hi-C) it is…
We introduce nested diffusion models, an efficient and powerful hierarchical generative framework that substantially enhances the generation quality of diffusion models, particularly for images of complex scenes. Our approach employs a…
We present an analytically solvable model for self-assembly of a molecular complex on a filament. The process is driven by a seed molecule that undergoes facilitated diffusion, which is a search strategy that combines diffusion in…