相关论文: Equivariant 3D-Conditional Diffusion Models for Mo…

Generative models for 3D molecular conformations must respect Euclidean symmetries and concentrate probability mass on thermodynamically favorable, mechanically stable structures. However, E(3)-equivariant diffusion models often reproduce…

We present a cascaded diffusion model based on a part-level implicit 3D representation. Our model achieves state-of-the-art generation quality and also enables part-level shape editing and manipulation without any additional training in…

Binding affinity prediction of three-dimensional (3D) protein ligand complexes is critical for drug repositioning and virtual drug screening. Existing approaches transform a 3D protein-ligand complex to a two-dimensional (2D) graph, and…

Structure-based drug design has seen significant advancements with the integration of artificial intelligence (AI), particularly in the generation of hit and lead compounds. However, most AI-driven approaches neglect the importance of…

In this paper, we perform receiver design for a diffusive molecular communication environment. Our model includes flow in any direction, sources of information molecules in addition to the transmitter, and enzymes in the propagation…

Inspired by recent findings that generative diffusion models learn semantically meaningful representations, we use them to discover the intrinsic hierarchical structure in biomedical 3D images using unsupervised segmentation. We show that…

Synthetic dataset generation in Computer Vision, particularly for industrial applications, is still underexplored. Industrial defect segmentation, for instance, requires highly accurate labels, yet acquiring such data is costly and…

Structure determination is essential to a mechanistic understanding of diseases and the development of novel therapeutics. Machine-learning-based structure prediction methods have made significant advancements by computationally predicting…

Drug discovery projects entail cycles of design, synthesis, and testing that yield a series of chemically related small molecules whose properties, such as binding affinity to a given target protein, are progressively tailored to a…

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…

Advances in deep generative models shed light on de novo molecule generation with desired properties. However, molecule generation targeted for dual protein targets still faces formidable challenges including protein 3D structure data…

Accurately predicting the three-dimensional structures of protein-ligand complexes remains a fundamental challenge in computational drug discovery that limits the pace and success of therapeutic design. Deep learning methods have recently…

Generating cognitive-aligned layered SVGs remains challenging due to existing methods' tendencies toward either oversimplified single-layer outputs or optimization-induced shape redundancies. We propose LayerTracer, a diffusion transformer…

Offline decision-making via diffusion models often produces trajectories that are misaligned with system dynamics, limiting their reliability for control. We propose Model Predictive Diffuser (MPDiffuser), a compositional diffusion…

We construct a new kind of encoder, leveraging the expressive power of diffusion models. In a traditional variational autoencoder, the encoder and decoder jointly negotiate a latent representation of the input. This is made possible by the…

Understanding and representing the structure of 3D objects in an unsupervised manner remains a core challenge in computer vision and graphics. Most existing unsupervised keypoint methods are not designed for unconditional generative…

We introduce DrugFlow, a generative model for structure-based drug design that integrates continuous flow matching with discrete Markov bridges, demonstrating state-of-the-art performance in learning chemical, geometric, and physical…

We present a data-driven method for learning to generate animations of 3D garments using a 2D image diffusion model. In contrast to existing methods, typically based on fully connected networks, graph neural networks, or generative…

Quantum computing offers the potential to solve certain complex problems, yet, scaling monolithic processors remains a major challenge. Modular and distributed architectures are proposed to build large-scale quantum systems while bringing…

Drug discovery is a highly complicated process, and it is unfeasible to fully commit it to the recently developed molecular generation methods. Deep learning-based lead optimization takes expert knowledge as a starting point, learning from…