相关论文: MolGuidance: Advanced Guidance Strategies for Cond…

Although machine learning has been successfully used to propose novel molecules that satisfy desired properties, it is still challenging to explore a large chemical space efficiently. In this paper, we present a conditional molecular design…

Effectively designing molecular geometries is essential to advancing pharmaceutical innovations, a domain, which has experienced great attention through the success of generative models and, in particular, diffusion models. However, current…

Flow matching has shown state-of-the-art performance in various generative tasks, ranging from image generation to decision-making, where generation under energy guidance (abbreviated as guidance in the following) is pivotal. However, the…

Molecular discovery is increasingly framed as an inverse design problem: identifying molecular structures that satisfy desired property profiles under feasibility constraints. While recent generative models provide continuous latent…

Flow-based generative models have become a strong framework for high-quality generative modeling, yet pretrained models are rarely used in their vanilla conditional form: conditional samples without guidance often appear diffuse and lack…

Given an unconditional generative model and a predictor for a target property (e.g., a classifier), the goal of training-free guidance is to generate samples with desirable target properties without additional training. As a highly…

Masked generative models (MGMs) have shown impressive generative ability while providing an order of magnitude efficient sampling steps compared to continuous diffusion models. However, MGMs still underperform in image synthesis compared to…

Generating new molecules is fundamental to advancing critical applications such as drug discovery and material synthesis. Flows can generate molecules effectively by inverting the encoding process, however, existing flow models either…

Goal-directed molecular generation requires satisfying heterogeneous constraints such as protein--ligand compatibility and multi-objective drug-like properties, yet existing methods often optimize these constraints in isolation, failing to…

Guidance provides a simple and effective framework for posterior sampling by steering the generation process towards the desired distribution. When modeling discrete data, existing approaches mostly focus on guidance with the first-order…

Molecule generation is advancing rapidly in chemical discovery and drug design. Flow matching methods have recently set the state of the art (SOTA) in unconditional molecule generation, surpassing score-based diffusion models. However,…

Guidance techniques are simple yet effective for improving conditional generation in diffusion models. Albeit their empirical success, the practical implementation of guidance diverges significantly from its theoretical motivation. In this…

We derive a controlled generation objective within the framework of Variational Flow Matching (VFM), which casts flow matching as a variational inference problem. We demonstrate that controlled generation can be implemented two ways: (1) by…

Diffusion probabilistic models have achieved enormous success in the field of image generation and manipulation. In this paper, we explore a novel paradigm of using the diffusion model and classifier guidance in the latent semantic space…

Recent advances in diffusion models have shown remarkable potential in the conditional generation of novel molecules. These models can be guided in two ways: (i) explicitly, through additional features representing the condition, or (ii)…

Visually-guided acoustic highlighting seeks to rebalance audio in alignment with the accompanying video, creating a coherent audio-visual experience. While visual saliency and enhancement have been widely studied, acoustic highlighting…

The ability to design molecules while preserving similarity to a target molecule and/or property is crucial for various applications in drug discovery, chemical design, and biology. We introduce in this paper an efficient training-free…

Creating large-scale datasets for training high-performance generative models is often prohibitively expensive, especially when associated attributes or annotations must be provided. As a result, merging existing datasets has become a…

Molecular dynamics (MD) is a crucial technique for simulating biological systems, enabling the exploration of their dynamic nature and fostering an understanding of their functions and properties. To address exploration inefficiency,…

Recent advances in Structure-based Drug Design (SBDD) have leveraged generative models for 3D molecular generation, predominantly evaluating model performance by binding affinity to target proteins. However, practical drug discovery…