相关论文: 3D Molecule Generation from Rigid Motifs via SE(3)…

We introduce RNA-FrameFlow, the first generative model for 3D RNA backbone design. We build upon SE(3) flow matching for protein backbone generation and establish protocols for data preparation and evaluation to address unique challenges…

Generative models for 2D images has recently seen tremendous progress in quality, resolution and speed as a result of the efficiency of 2D convolutional architectures. However it is difficult to extend this progress into the 3D domain since…

Deep generative models have emerged as a powerful tool for learning useful molecular representations and designing novel molecules with desired properties, with applications in drug discovery and material design. However, most existing deep…

Deep generative models are able to suggest new organic molecules by generating strings, trees, and graphs representing their structure. While such models allow one to generate molecules with desirable properties, they give no guarantees…

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…

In nature the three-dimensional structure of a protein is encoded in the corresponding gene. In this paper we describe a new method for encoding the three-dimensional structure of a protein into a binary sequence. The feature of the method…

Design - especially of physical objects - can be understood as creative acts solving practical problems. In this paper we describe a biologically-inspired developmental model as the basis of a generative form-finding system. Using local…

Robot-assisted 3D printing has drawn a lot of attention by its capability to fabricate curved layers that are optimized according to different objectives. However, the support generation algorithm based on a fixed printing direction for…

This paper addresses the problem of compression of 3D point cloud sequences that are characterized by moving 3D positions and color attributes. As temporally successive point cloud frames are similar, motion estimation is key to effective…

In this paper, we propose a method to build molecular cages designed to capture a specific substrate. We model a cage as a graph of atoms with coordinates in space, and several constraints on their edges (degree, length and angle). We use a…

Existing works based on molecular knowledge neglect the 3D geometric structure of molecules and fail to learn the high-dimensional information of medications, leading to structural confusion. Additionally, it does not extract key…

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…

Drug Discovery is a fundamental and ever-evolving field of research. The design of new candidate molecules requires large amounts of time and money, and computational methods are being increasingly employed to cut these costs. Machine…

Determining the binding pose of a ligand to a protein, known as molecular docking, is a fundamental task in drug discovery. Generative approaches promise faster, improved, and more diverse pose sampling than physics-based methods, but are…

Traditional methods for 3D object compression operate only on structural information within the object vertices, polygons, and textures. These methods are effective at compression rates up to 10x for standard object sizes but quickly…

Proteins are macromolecules that mediate a significant fraction of the cellular processes that underlie life. An important task in bioengineering is designing proteins with specific 3D structures and chemical properties which enable…

Methods that use neural networks for synthesizing 3D shapes in the form of a part-based representation have been introduced over the last few years. These methods represent shapes as a graph or hierarchy of parts and enable a variety of…

The intricate three-dimensional geometries of protein tertiary structures underlie protein function and emerge through a folding process from one-dimensional chains of amino acids. The exact spatial sequence and configuration of amino…

Molecule generation is central to a variety of applications. Current attention has been paid to approaching the generation task as subgraph prediction and assembling. Nevertheless, these methods usually rely on hand-crafted or external…

In recent years, molecular graph representation learning (GRL) has drawn much more attention in molecular property prediction (MPP) problems. The existing graph methods have demonstrated that 3D geometric information is significant for…