相关论文: Compositional Flows for 3D Molecule and Synthesis …

Generating molecules with desired biological activities has attracted growing attention in drug discovery. Previous molecular generation models are designed as chemocentric methods that hardly consider the drug-target interaction, limiting…

Recent breakthroughs in text-guided image generation have significantly advanced the field of 3D generation. While generating a single high-quality 3D object is now feasible, generating multiple objects with reasonable interactions within a…

Conditional Flow Matching (CFM) models can generate high-quality samples from a non-informative prior, but they can be slow, often needing hundreds of network evaluations (NFE). To address this, we propose Implicit Dynamical Flow Fusion…

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…

The integration of artificial intelligence (AI) in early-stage drug discovery offers unprecedented opportunities for exploring chemical space and accelerating hit-to-lead optimization. However, docking optimization in generative approaches…

Recent progress of deep generative models in the vision and language domain has stimulated significant interest in more structured data generation such as molecules. However, beyond generating new random molecules, efficient exploration and…

Unbounded 3D world generation is emerging as a foundational task for scene modeling in computer vision, graphics, and robotics. In this work, we present WorldFlow3D, a novel method capable of generating unbounded 3D worlds. Building upon a…

Diffusion and flow matching approaches to generative modeling have shown promise in domains where the state space is continuous, such as image generation or protein folding & design, and discrete, exemplified by diffusion large language…

Traditional discriminative computer vision relies predominantly on static projections, mapping input features to outputs in a single computational step. Although efficient, this paradigm lacks the iterative refinement and robustness…

Flow-based generative models have recently become one of the most efficient approaches to model data generation. Indeed, they are constructed with a sequence of invertible and tractable transformations. Glow first introduced a simple type…

Generative flows are promising tractable models for density modeling that define probabilistic distributions with invertible transformations. However, tractability imposes architectural constraints on generative flows, making them less…

To design a drug given a biological molecule by using deep learning methods, there are many successful models published recently. People commonly used generative models to design new molecules given certain protein. LiGAN was regarded as…

Granular flows govern many natural and industrial processes, yet their interior kinematics and mechanics remain largely unobservable, as experiments access only boundaries or free surfaces. Conventional numerical simulations are…

Learning control policies for real-world robotic tasks often involve challenges such as multimodality, local discontinuities, and the need for computational efficiency. These challenges arise from the complexity of robotic environments,…

Traditional drug discovery programs are being transformed by the advent of machine learning methods. Among these, Generative AI methods (GM) have gained attention due to their ability to design new molecules and enhance specific properties…

Conditional Normalizing Flows (CNFs) are flexible generative models capable of representing complicated distributions with high dimensionality and large interdimensional correlations, making them appealing for structured output learning.…

Dataset distillation compresses large datasets into compact synthetic sets with comparable performance in training models. Despite recent progress on diffusion-based distillation, this type of method typically depends on heuristic guidance…

Methods for jointly generating molecular graphs along with their 3D conformations have gained prominence recently due to their potential impact on structure-based drug design. Current approaches, however, often suffer from very slow…

Taming the generation outcome of state of the art Diffusion and Flow-Matching (FM) models without having to re-train a task-specific model unlocks a powerful tool for solving inverse problems, conditional generation, and controlled…

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…