相关论文: Flow Network based Generative Models for Non-Itera…

Phylogenetics is a branch of computational biology that studies the evolutionary relationships among biological entities. Its long history and numerous applications notwithstanding, inference of phylogenetic trees from sequence data remains…

Controlling generative models is computationally expensive. This is because optimal alignment with a reward function--whether via inference-time steering or fine-tuning--requires estimating the value function. This task demands access to…

Many data-driven decision problems are formulated using a nominal distribution estimated from historical data, while performance is ultimately determined by a deployment distribution that may be shifted, context-dependent, partially…

Deep generative models such as flow and diffusion models have proven to be effective in modeling high-dimensional and complex data types such as videos or proteins, and this has motivated their use in different data modalities, such as…

Despite recent advances, goal-directed generation of structured discrete data remains challenging. For problems such as program synthesis (generating source code) and materials design (generating molecules), finding examples which satisfy…

In this paper, we propose Continuous Graph Flow, a generative continuous flow based method that aims to model complex distributions of graph-structured data. Once learned, the model can be applied to an arbitrary graph, defining a…

Generative Flow Network (GFlowNet) objectives implicitly fix an equal mixing of forward and backward policies, potentially constraining the exploration-exploitation trade-off during training. By further exploring the link between GFlowNets…

Recently, a novel generative retrieval (GR) paradigm has been proposed, where a single sequence-to-sequence model is learned to directly generate a list of relevant document identifiers (docids) given a query. Existing GR models commonly…

This article introduces a new Neural Network stochastic model to generate a 1-dimensional stochastic field with turbulent velocity statistics. Both the model architecture and training procedure ground on the Kolmogorov and Obukhov…

Sampling diverse, thermodynamically feasible molecular conformations plays a crucial role in predicting properties of a molecule. In this paper we propose to use GFlowNet for sampling conformations of small molecules from the Boltzmann…

Generative models aim to learn the distribution of datasets, such as images, so as to be able to generate samples that statistically resemble real data. However, learning the underlying probability distribution can be very challenging and…

Graph neural networks (GNNs) are designed to process data associated with graphs. They are finding an increasing range of applications; however, as with other modern machine learning techniques, their theoretical understanding is limited.…

In this work, a novel approach for the construction and training of time series models is presented that deals with the problem of learning on large time series with non-equispaced observations, which at the same time may possess features…

Graph generation has emerged as a critical task in fields ranging from drug discovery to circuit design. Contemporary approaches, notably diffusion and flow-based models, have achieved solid graph generative performance through constructing…

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,…

Counterfactual explanations (CFs) provide human-interpretable insights into model's predictions by identifying minimal changes to input features that would alter the model's output. However, existing methods struggle to generate multiple…

Standard model-free reinforcement learning algorithms optimize a policy that generates the action to be taken in the current time step in order to maximize expected future return. While flexible, it faces difficulties arising from the…

Generative Flow Networks (GFlowNets) excel at sampling diverse, high-reward objects. In many practical applications where active reward queries are infeasible, these models must be trained using static offline datasets. Prevailing training…

Template-based molecular generation offers a promising avenue for drug design by ensuring generated compounds are synthetically accessible through predefined reaction templates and building blocks. In this work, we tackle three core…

Graph generation is a fundamental task with broad applications, such as drug discovery. Recently, discrete flow matching-based graph generation, \aka, graph flow model (GFM), has emerged due to its superior performance and flexible…