相关论文: Property-Guided Molecular Generation and Optimizat…

Flow-based models have proven successful for time-series generation, particularly when defined in lower-dimensional latent spaces that enable efficient sampling. However, how to design latent representations with desirable equivariance…

In recent years, generative models have shown remarkable capabilities across diverse fields, including images, videos, language, and decision-making. By applying powerful generative models such as flow-based models to reinforcement…

Generating property-optimized mRNA sequences is central to applications such as vaccine design and protein replacement therapy, but remains challenging due to limited data, complex sequence-function relationships, and the narrow space of…

Flow matching is a recent framework to train generative models that exhibits impressive empirical performance while being relatively easier to train compared with diffusion-based models. Despite its advantageous properties, prior methods…

This paper presents a novel framework for aligning learnable latent spaces to arbitrary target distributions by leveraging flow-based generative models as priors. Our method first pretrains a flow model on the target features to capture the…

Accessing information in learned representations is critical for annotation, discovery, and data filtering in disciplines where high-dimensional datasets are common. We introduce What We Don't C, a novel approach based on latent flow…

Drug discovery using deep learning has attracted a lot of attention of late as it has obvious advantages like higher efficiency, less manual guessing and faster process time. In this paper, we present a novel neural network for generating…

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.…

Geometric representation-conditioned molecule generation provides an effective paradigm that decouples molecule representation modeling from structure generation. By decoupling molecule generation into two stages-first generating a…

As recent generative models can generate photo-realistic images, people seek to understand the mechanism behind the generation process. Interpretable generation process is beneficial to various image editing applications. In this work, we…

The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly…

The fundamental goal of generative drug design is to propose optimized molecules that meet predefined activity, selectivity, and pharmacokinetic criteria. Despite recent progress, we argue that existing generative methods are limited in…

Recent advances in generative machine learning models rekindled research interest in the area of password guessing. Data-driven password guessing approaches based on GANs, language models and deep latent variable models have shown…

Generative models have achieved remarkable progress with the emergence of flow matching (FM). It has demonstrated strong generative capabilities and attracted significant attention as a simulation-free flow-based framework capable of…

This paper presents a novel generative model to synthesize fluid simulations from a set of reduced parameters. A convolutional neural network is trained on a collection of discrete, parameterizable fluid simulation velocity fields. Due to…

Molecular representation learning lays the foundation for drug discovery. However, existing methods suffer from poor out-of-distribution (OOD) generalization, particularly when data for training and testing originate from different…

We consider multi-solution optimization and generative models for the generation of diverse artifacts and the discovery of novel solutions. In cases where the domain's factors of variation are unknown or too complex to encode manually,…

Generating molecules with desired chemical properties presents a critical challenge in fields such as chemical synthesis and drug discovery. Recent advancements in artificial intelligence (AI) and deep learning have significantly…

The generation of accurate 3D molecular conformations is a pivotal challenge in computational chemistry and drug discovery. Recently, diffusion and flow matching models have achieved remarkable success. However, there is a critical…

Generating molecular graphs is a challenging task due to their discrete nature and the competitive objectives involved. Diffusion models have emerged as SOTA approaches in data generation across various modalities. For molecular graphs,…