相关论文: Torsional-GFN: a conditional conformation generato…

Virtual instrument generation requires maintaining consistent timbre across different pitches and velocities, a challenge that existing note-level models struggle to address. We present FlowSynth, which combines distributional flow matching…

Many score-based active learning methods have been successfully applied to graph-structured data, aiming to reduce the number of labels and achieve better performance of graph neural networks based on predefined score functions. However,…

We introduce a new paradigm for generative modeling built on Continuous Normalizing Flows (CNFs), allowing us to train CNFs at unprecedented scale. Specifically, we present the notion of Flow Matching (FM), a simulation-free approach for…

We introduce a novel generative model, the Discrete Distribution Networks (DDN), that approximates data distribution using hierarchical discrete distributions. We posit that since the features within a network inherently capture…

We introduce Prior-Fitted Functional Flows, a generative foundation model for pharmacokinetics that enables zero-shot population synthesis and individual forecasting without manual parameter tuning. We learn functional vector fields,…

Molecular Dynamics (MD) is crucial in various fields such as materials science, chemistry, and pharmacology to name a few. Conventional MD software struggles with the balance between time cost and prediction accuracy, which restricts its…

Diffusion models (DMs) are a type of generative model that has a huge impact on image synthesis and beyond. They achieve state-of-the-art generation results in various generative tasks. A great diversity of conditioning inputs, such as text…

Generative feature matching network (GFMN) is an approach for training implicit generative models for images by performing moment matching on features from pre-trained neural networks. In this paper, we present new GFMN formulations that…

Normalizing flows are a class of deep generative models that are especially interesting for modeling probability distributions in physics, where the exact likelihood of flows allows reweighting to known target energy functions and computing…

Existing few-shot learning (FSL) methods assume that there exist sufficient training samples from source classes for knowledge transfer to target classes with few training samples. However, this assumption is often invalid, especially when…

A major goal in genomics is to properly capture the complex dynamical behaviors of gene regulatory networks (GRNs). This includes inferring the complex interactions between genes, which can be used for a wide range of genomics analyses,…

Molecular generation plays an important role in drug discovery and materials science, especially in data-scarce scenarios where traditional generative models often struggle to achieve satisfactory conditional generalization. To address this…

Few-shot segmentation aims to learn a segmentation model that can be generalized to novel classes with only a few training images. In this paper, we propose a Cross-Reference and Local-Global Conditional Networks (CRCNet) for few-shot…

We present a drifting-based framework for amortized sampling of Boltzmann distributions defined by energy functions. The method trains a one-step neural generator by projecting samples along a Gaussian-smoothed score field from the current…

Generative models see increasing use in computer-aided drug design. However, while performing well at capturing distributions of molecular motifs, they often produce synthetically inaccessible molecules. To address this, we introduce…

Born-rule generative modeling, a central task in quantum machine learning, seeks to learn probability distributions that can be efficiently sampled by measuring complex quantum states. One hope is for quantum models to efficiently capture…

The recent success of graph neural networks has significantly boosted molecular property prediction, advancing activities such as drug discovery. The existing deep neural network methods usually require large training dataset for each…

A range of generative machine learning models for the design of novel molecules and materials have been proposed in recent years. Models that can generate three-dimensional structures are particularly suitable for quantum chemistry…

Generative Flow Networks (GFlowNets), a new family of probabilistic samplers, have demonstrated remarkable capabilities to generate diverse sets of high-reward candidates, in contrast to standard return maximization approaches (e.g.,…

The quest for efficient and robust deep learning models for molecular systems representation is increasingly critical in scientific exploration. The advent of message passing neural networks has marked a transformative era in graph-based…