Related papers: GFlowNets for Learning Better Drug-Drug Interactio…
Drug-target interaction (DTI) prediction is crucial for drug development and repositioning. Methods using heterogeneous graph neural networks (HGNNs) for DTI prediction have become a promising approach, with attention-based models often…
Generative Flow Networks (GFlowNets) offer a powerful framework for sampling graphs in proportion to their rewards. However, existing approaches suffer from systematic biases due to inaccuracies in state transition probability computations.…
Drug Side-Effects (DSEs) have a high impact on public health, care system costs, and drug discovery processes. Predicting the probability of side-effects, before their occurrence, is fundamental to reduce this impact, in particular on drug…
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.…
Generative Flow Networks (GFlowNets) are a class of generative models that sample objects in proportion to a specified reward function through a learned policy. They can be trained either on-policy or off-policy, needing a balance between…
Generative Flow Networks (GFlowNets, GFNs) are a generative framework for learning unnormalized probability mass functions over discrete spaces. Since their inception, GFlowNets have proven to be useful for learning generative models in…
Accurate prediction of drug-target interaction (DTI) is essential for in silico drug design. For the purpose, we propose a novel approach for predicting DTI using a GNN that directly incorporates the 3D structure of a protein-ligand…
Deep generative models have made rapid progress in image, text, audio, and video generation, and are increasingly being applied to structured records. For tabular data, however, generative modeling remains difficult: a dataset may contain…
Generative Flow Networks for continuous scenarios (CFlowNets) have shown promise in solving sequential decision-making tasks by learning stochastic policies using a flow and a retrieval network. Despite their demonstrated efficiency…
Graph neural networks (GNNs) face significant challenges with class imbalance, leading to biased inference results. To address this issue in heterogeneous graphs, we propose a novel framework that combines Graph Neural Network (GNN) and…
Background: Discovering potential drug-drug interactions (DDIs) is a long-standing challenge in clinical treatments and drug developments. Recently, deep learning techniques have been developed for DDI prediction. However, they generally…
Drug-drug interaction(DDI) prediction is an important task in the medical health machine learning community. This study presents a new method, multi-view graph contrastive representation learning for drug-drug interaction prediction,…
Graph neural networks (GNNs) have emerged as one of the most effective ML techniques for drug effect prediction from drug molecular graphs. Despite having immense potential, GNN models lack performance when using datasets that contain…
The prediction modeling of drug-target interactions is crucial to drug discovery and design, which has seen rapid advancements owing to deep learning technologies. Recently developed methods, such as those based on graph neural networks…
We present GFlowState, a visual analytics system designed to illuminate the training process of Generative Flow Networks (GFlowNets or GFNs). GFlowNets are a probabilistic framework for generating samples proportionally to a reward…
Generative Flow Networks (GFlowNets) are amortized inference models designed to sample from unnormalized distributions over composable objects, with applications in generative modeling for tasks in fields such as causal discovery, NLP, and…
Generative Flow Networks (GFlowNets) are a family of probabilistic generative models that learn to sample compositional objects proportional to their rewards. One big challenge of GFlowNets is training them effectively when dealing with…
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.,…
Generative Flow Networks (GFlowNets) are recently proposed models for learning stochastic policies that generate compositional objects by sequences of actions with the probability proportional to a given reward function. The central problem…
Combination therapy has shown to improve therapeutic efficacy while reducing side effects. Importantly, it has become an indispensable strategy to overcome resistance in antibiotics, anti-microbials, and anti-cancer drugs. Facing enormous…