Related papers: GFlowNets for Learning Better Drug-Drug Interactio…

Motivation: Predicting Drug-Target Interaction (DTI) is a well-studied topic in bioinformatics due to its relevance in the fields of proteomics and pharmaceutical research. Although many machine learning methods have been successfully…

The Generative Flow Network is a probabilistic framework where an agent learns a stochastic policy for object generation, such that the probability of generating an object is proportional to a given reward function. Its effectiveness has…

Generative flow networks (GFlowNets) are amortized variational inference algorithms that are trained to sample from unnormalized target distributions over compositional objects. A key limitation of GFlowNets until this time has been that…

Generative Flow Networks (GFlowNets or GFNs) are probabilistic models predicated on Markov flows, and they employ specific amortization algorithms to learn stochastic policies that generate compositional substances including biomolecules,…

Different from deep neural networks for non-graph data classification, graph neural networks (GNNs) leverage the information exchange between nodes (or samples) when representing nodes. The category distribution shows an imbalance or even a…

Combinatorial optimization (CO) problems are often NP-hard and thus out of reach for exact algorithms, making them a tempting domain to apply machine learning methods. The highly structured constraints in these problems can hinder either…

The scalability of pool-based active learning is limited by the computational cost of evaluating large unlabeled datasets, a challenge that is particularly acute in virtual screening for drug discovery. While active learning strategies such…

This paper builds bridges between two families of probabilistic algorithms: (hierarchical) variational inference (VI), which is typically used to model distributions over continuous spaces, and generative flow networks (GFlowNets), which…

Preventable adverse events as a result of medical errors present a growing concern in the healthcare system. As drug-drug interactions (DDIs) may lead to preventable adverse events, being able to extract DDIs from drug labels into a…

Without any assumptions about data generation, multiple causal models may explain our observations equally well. To avoid selecting a single arbitrary model that could result in unsafe decisions if it does not match reality, it is therefore…

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,…

Recently, deep neural network (DNN)-based drug-target interaction (DTI) models were highlighted for their high accuracy with affordable computational costs. Yet, the models' insufficient generalization remains a challenging problem in the…

Most existing methods for predicting drug-drug interactions (DDI) predominantly concentrate on capturing the explicit relationships among drugs, overlooking the valuable implicit correlations present between drug pairs (DPs), which leads to…

Generative Flow Networks (GFlowNets), a class of generative models over discrete and structured sample spaces, have been previously applied to the problem of inferring the marginal posterior distribution over the directed acyclic graph…

Generative Flow Networks (GFlowNets) are a flexible family of amortized samplers trained to generate discrete and compositional objects with probability proportional to a reward function. However, learning efficiency is constrained by the…

Interaction between pharmacological agents can trigger unexpected adverse events. Capturing richer and more comprehensive information about drug-drug interactions (DDI) is one of the key tasks in public health and drug development.…

Drug-drug interactions (DDIs) are a leading cause of preventable adverse events, often complicating treatment and increasing healthcare costs. At the same time, knowing which drugs do not interact is equally important, as such knowledge…

This work applies Generative Flow Networks (GFlowNets) to three graph optimization problems: the Traveling Salesperson Problem, Minimum Spanning Tree, and Shortest Path. GFlowNets are generative models that learn to sample solutions…

Mission planning for a fleet of cooperative autonomous drones in applications that involve serving distributed target points, such as disaster response, environmental monitoring, and surveillance, is challenging, especially under partial…

Drug-drug interactions (DDIs) arise when multiple drugs are administered concurrently. Accurately predicting the specific mechanisms underlying DDIs (named DDI events or DDIEs) is critical for the safe clinical use of drugs. DDIEs are…