相关论文: SemlaFlow -- Efficient 3D Molecular Generation wit…

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…

The goal of structure-based drug discovery is to find small molecules that bind to a given target protein. Deep learning has been used to generate drug-like molecules with certain cheminformatic properties, but has not yet been applied to…

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…

Flow-matching models have enabled high-quality text-to-speech synthesis, but their iterative sampling process during inference incurs substantial computational cost. Although distillation is widely used to reduce the number of inference…

Learning generative models of 3D point clouds is one of the fundamental problems in 3D generative learning. One of the key properties of point clouds is their permutation invariance, i.e., changing the order of points in a point cloud does…

Breakthroughs in high-accuracy protein structure prediction, such as AlphaFold, have established receptor-based molecule design as a critical driver for rapid early-phase drug discovery. However, most approaches still struggle to balance…

Deep generative models have recently garnered significant attention across various fields, from physics to chemistry, where sampling from unnormalized Boltzmann-like distributions represents a fundamental challenge. In particular,…

Computational methods that operate on three-dimensional molecular structure have the potential to solve important questions in biology and chemistry. In particular, deep neural networks have gained significant attention, but their…

Searching new molecules in areas like drug discovery often starts from the core structures of candidate molecules to optimize the properties of interest. The way as such has called for a strategy of designing molecules retaining a…

Generative models have emerged as a powerful paradigm for solving physics systems and modeling complex spatiotemporal dynamics. However, achieving high physical accuracy without incurring high computational cost remains a fundamental…

This paper develops an edge-device collaborative Generative Semantic Communications (Gen SemCom) framework leveraging pre-trained Multi-modal/Vision Language Models (M/VLMs) for ultra-low-rate semantic communication via textual prompts. The…

Recent advancements in sequence modeling have led to the development of the Mamba architecture, noted for its selective state space approach, offering a promising avenue for efficient long sequence handling. However, its application in 3D…

Generative modeling of physical systems, such as molecules, requires learning distributions that are invariant under global symmetries, such as rotations in three-dimensional space. Equivariant diffusion and flow matching models can…

Generating high-quality time series data has emerged as a critical research topic due to its broad utility in supporting downstream time series mining tasks. A major challenge lies in modeling the intrinsic stochasticity of temporal…

State-of-the-art 3D semantic segmentation models are trained on off-the-shelf public benchmarks, but they will inevitably face the challenge of recognition accuracy drop when these well-trained models are deployed to a new domain. In this…

The development of large language models and multi-modal models has enabled the appealing idea of generating novel molecules from text descriptions. Generative modeling would shift the paradigm from relying on large-scale chemical screening…

Designing novel proteins that bind to small molecules is a long-standing challenge in computational biology, with applications in developing catalysts, biosensors, and more. Current computational methods rely on the assumption that the…

The goal of point cloud assembly is to reconstruct a complete 3D shape by aligning multiple point cloud pieces. This work presents a novel equivariant solver for assembly tasks based on flow matching models. We first theoretically show that…

Machine learning has recently emerged as a powerful tool for generating new molecular and material structures. The success of state-of-the-art models stems from their ability to incorporate physical symmetries, such as translation,…

Investigating conformational landscapes of proteins is a crucial way to understand their biological functions and properties. AlphaFlow stands out as a sequence-conditioned generative model that introduces flexibility into structure…