相关论文: Pretraining Generative Flow Networks with Inexpens…

Recent advances in deep learning have accelerated its use in various applications, such as cellular image analysis and molecular discovery. In molecular discovery, a generative adversarial network (GAN), which comprises a discriminator to…

Searching the vast chemical space for drug-like molecules that bind with a protein pocket is a challenging task in drug discovery. Recently, structure-based generative models have been introduced which promise to be more efficient by…

Drug Discovery is a fundamental and ever-evolving field of research. The design of new candidate molecules requires large amounts of time and money, and computational methods are being increasingly employed to cut these costs. Machine…

Generative Flow Networks (GFlowNets) enable structured generation with inherent diversity, but existing sampling strategies often rely on weak guided exploration, slowing early discovery of high-reward candidates. In tasks such as molecular…

Uncovering rationales behind predictions of graph neural networks (GNNs) has received increasing attention over the years. Existing literature mainly focus on selecting a subgraph, through combinatorial optimization, to provide faithful…

We introduce BatchGFN -- a novel approach for pool-based active learning that uses generative flow networks to sample sets of data points proportional to a batch reward. With an appropriate reward function to quantify the utility of…

Generative flow networks (GFlowNets), as an emerging technique, can be used as an alternative to reinforcement learning for exploratory control tasks. GFlowNet aims to generate distribution proportional to the rewards over terminating…

Graph neural networks (GNNs) have been demonstrated to be powerful in modeling graph-structured data. However, training GNNs usually requires abundant task-specific labeled data, which is often arduously expensive to obtain. One effective…

Generative Flow Networks or GFlowNets are related to Monte-Carlo Markov chain methods (as they sample from a distribution specified by an energy function), reinforcement learning (as they learn a policy to sample composed objects through a…

In this work, we consider the radio resource allocation problem in a wireless system with various integrated functionalities, such as communication, sensing and computing. We design suitable resource management techniques that can…

Generative Flow Networks (GFlowNets), a new family of probabilistic samplers, have recently emerged as a promising framework for learning stochastic policies that generate high-quality and diverse objects proportionally to their rewards.…

The challenge of discovering new molecules with desired properties is crucial in domains like drug discovery and material design. Recent advances in deep learning-based generative methods have shown promise but face the issue of sample…

Graph neural networks (GNNs) have emerged as powerful tools to accurately predict materials and molecular properties in computational discovery pipelines. In this article, we exploit the invertible nature of these neural networks to…

High-content phenotypic screening, including high-content imaging (HCI), has gained popularity in the last few years for its ability to characterize novel therapeutics without prior knowledge of the protein target. When combined with deep…

The rise of cost involved with drug discovery and current speed of which they are discover, underscore the need for more efficient structure-based drug design (SBDD) methods. We employ Generative Flow Networks (GFlowNets), to effectively…

Drug-drug interactions pose a significant challenge in clinical pharmacology, with severe class imbalance among interaction types limiting the effectiveness of predictive models. Common interactions dominate datasets, while rare but…

Graph neural networks (GNNs) have been used extensively for addressing problems in drug design and discovery. Both ligand and target molecules are represented as graphs with node and edge features encoding information about atomic elements…

Achieving chemical accuracy in quantum simulations is often constrained by the measurement bottleneck: estimating operators requires a large number of shots, which remains costly even on fault-tolerant devices and is further exacerbated on…

Functional groups (FGs) are molecular substructures that are served as a foundation for analyzing and predicting chemical properties of molecules. Automatic discovery of FGs will impact various fields of research, including medicinal…

Generative Flow Networks (GFNs) have emerged as a powerful tool for sampling discrete objects from unnormalized distributions, offering a scalable alternative to Markov Chain Monte Carlo (MCMC) methods. While GFNs draw inspiration from…