相关论文: Multi-View Self-Attention for Interpretable Drug-T…

Drug-target interaction (DTI) prediction plays a crucial role in drug discovery, and deep learning approaches have achieved state-of-the-art performance in this field. We introduce an ensemble of deep learning models (EnsembleDLM) for DTI…

Predicting compound-protein affinity is critical for accelerating drug discovery. Recent progress made by machine learning focuses on accuracy but leaves much to be desired for interpretability. Through molecular contacts underlying…

Drug-target interaction is fundamental in understanding how drugs affect biological systems, and accurately predicting drug-target affinity (DTA) is vital for drug discovery. Recently, deep learning methods have emerged as a significant…

Self-attention is an attention mechanism that learns a representation by relating different positions in the sequence. The transformer, which is a sequence model solely based on self-attention, and its variants achieved state-of-the-art…

Despite the usefulness of machine learning approaches for the early screening of potential breakthrough technologies, their practicality is often hindered by opaque models. To address this, we propose an interpretable machine learning…

3D hand-object pose estimation is the key to the success of many computer vision applications. The main focus of this task is to effectively model the interaction between the hand and an object. To this end, existing works either rely on…

Interpretability is crucial to enhance trust in machine learning models for medical diagnostics. However, most state-of-the-art image classifiers based on neural networks are not interpretable. As a result, clinicians often resort to known…

The binding between proteins and ligands plays a crucial role in the realm of drug discovery. Previous deep learning approaches have shown promising results over traditional computationally intensive methods, but resulting in poor…

Drug-target interaction (DTI) prediction is a challenging, albeit essential task in drug repurposing. Learning on graph models have drawn special attention as they can significantly reduce drug repurposing costs and time commitment.…

There is a need of ensuring machine learning models that are interpretable. Higher interpretability of the model means easier comprehension and explanation of future predictions for end-users. Further, interpretable machine learning models…

Characterizing interactions between drugs is important to avoid potentially harmful combinations, to reduce off-target effects of treatments and to fight antibiotic resistant pathogens, among others. Here we present a network inference…

Personalized drug response has received public awareness in recent years. How to combine gene test result and drug sensitivity records is regarded as essential in the real-world implementation. Research articles are good sources to train…

Estimating what would be an individual's potential response to varying levels of exposure to a treatment is of high practical relevance for several important fields, such as healthcare, economics and public policy. However, existing methods…

Motivation: Predicting the drug-target interaction is crucial for drug discovery as well as drug repurposing. Machine learning is commonly used in drug-target affinity (DTA) problem. However, machine learning model faces the cold-start…

Image classification models have achieved satisfactory performance on many datasets, sometimes even better than human. However, The model attention is unclear since the lack of interpretability. This paper investigates the fidelity and…

In recent years, numerous machine learning models which attempt to solve polypharmacy side effect identification, drug-drug interaction prediction and combination therapy design tasks have been proposed. Here, we present a unified…

Cold-start drug-target interaction (DTI) prediction focuses on interaction between novel drugs and proteins. Previous methods typically learn transferable interaction patterns between structures of drug and proteins to tackle it. However,…

Modality representation learning is an important problem for multimodal sentiment analysis (MSA), since the highly distinguishable representations can contribute to improving the analysis effect. Previous works of MSA have usually focused…

Drug-drug interaction prediction is a crucial issue in molecular biology. Traditional methods of observing drug-drug interactions through medical experiments require significant resources and labor. This paper presents a medical knowledge…

Drug target interaction (DTI) prediction is a foundational task for in silico drug discovery, which is costly and time-consuming due to the need of experimental search over large drug compound space. Recent years have witnessed promising…