相关论文: Generating Cyclic Conformers with Flow Matching in…

Flow Matching has emerged as a powerful framework for learning continuous transformations between distributions, enabling high-fidelity generative modeling. This work introduces Symmetrical Flow Matching (SymmFlow), a new formulation that…

Molecular conformation generation, a critical aspect of computational chemistry, involves producing the three-dimensional conformer geometry for a given molecule. Generating molecular conformation via diffusion requires learning to reverse…

Therapeutic peptides have proven to have great pharmaceutical value and potential in recent decades. However, methods of AI-assisted peptide drug discovery are not fully explored. To fill the gap, we propose a target-aware peptide design…

We introduce Coupled Flow Matching (CPFM), a framework that integrates controllable dimensionality reduction and high-fidelity reconstruction. CPFM learns coupled continuous flows for both the high-dimensional data x and the low-dimensional…

We propose Pullback Flow Matching (PFM), a novel framework for generative modeling on data manifolds. Unlike existing methods that assume or learn restrictive closed-form manifold mappings for training Riemannian Flow Matching (RFM) models,…

Molecular conformation generation (MCG) is a fundamental and important problem in drug discovery. Many traditional methods have been developed to solve the MCG problem, such as systematic searching, model-building, random searching,…

Recent advances in generative modeling have led to promising results in robot motion planning, particularly through diffusion and flow matching (FM)-based models that capture complex, multimodal trajectory distributions. However, these…

Point cloud upsampling aims to generate dense point clouds from given sparse ones, which is a challenging task due to the irregular and unordered nature of point sets. To address this issue, we present a novel deep learning-based model,…

We introduce CrystalFormer, a transformer-based autoregressive model specifically designed for space group-controlled generation of crystalline materials. By explicitly incorporating space group symmetry, CrystalFormer greatly reduces the…

Polymers play a crucial role in the development of engineering materials, with applications ranging from mechanical to biomedical fields. However, the limited polymerization processes constrain the variety of organic building blocks that…

The generation of 3D molecules requires simultaneously deciding the categorical features~(atom types) and continuous features~(atom coordinates). Deep generative models, especially Diffusion Models (DMs), have demonstrated effectiveness in…

Molecular Cloud Complexes (MCCs) are highly structured and ``turbulent''. Observational evidence suggests that MCCs are dynamically dominated systems, rather than quasi-equilibrium entities. The observed structure is more likely a…

Currently, identification of crystallization pathways in polymers is being carried out using molecular simulation-based data on a preset cut-off point on a single order parameter (OP) to define nucleated or crystallized regions. Aside from…

On hypothesis of self-scaling co-flows in tapered rectanglar PMMA micro-channels for producing mono-dispersed liquid cells, universal scalings through all liquid detaching regimes are found under a self-similarity frame. Pan-dripping and…

Metal-organic frameworks (MOFs) are a class of crystalline materials with promising applications in many areas such as carbon capture and drug delivery. In this work, we introduce MOFFlow, the first deep generative model tailored for MOF…

Learning permutations is fundamental to sorting, ranking, and matching, but existing differentiable methods based on entropy-regularized Sinkhorn produce a single softened solution and collapse under ambiguity. We present PermFlow, a…

Modular flow is a symmetry of the algebra of observables associated to spacetime regions. Being closely related to entanglement, it has played a key role in recent connections between information theory, QFT and gravity. However, little is…

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…

Clustering techniques offer a powerful framework for analyzing complex flow dynamics and reducing computational costs in large-scale simulations. In this work, we propose a novel clustering-based approach using Vector Quantization Principal…

Normalizing flows are a promising tool for modeling probability distributions in physical systems. While state-of-the-art flows accurately approximate distributions and energies, applications in physics additionally require smooth energies…