相关论文: Benchmarking drug-drug interaction prediction meth…

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…

The rapid growth in literature accumulates diverse and yet comprehensive biomedical knowledge hidden to be mined such as drug interactions. However, it is difficult to extract the heterogeneous knowledge to retrieve or even discover the…

The identification of drug-target interactions (DTI) is critical for drug discovery and repositioning, as it reveals potential therapeutic uses of existing drugs, accelerating development and reducing costs. However, most existing models…

Prediction of protein-ligand interactions (PLI) plays a crucial role in drug discovery as it guides the identification and optimization of molecules that effectively bind to target proteins. Despite remarkable advances in deep…

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…

Recently, there has been gradually more attention paid to Out-of-Distribution (OOD) performance prediction, whose goal is to predict the performance of trained models on unlabeled OOD test datasets, so that we could better leverage and…

The last decade has witnessed a prosperous development of computational methods and dataset curation for AI-aided drug discovery (AIDD). However, real-world pharmaceutical datasets often exhibit highly imbalanced distribution, which is…

We propose a new method for estimating causal effects in longitudinal/panel data settings that we call generalized difference-in-differences. Our approach unifies two alternative approaches in these settings: ignorability estimators (e.g.,…

Difference-in-differences (DiD) is a popular approach to evaluate treatment effects in settings where both pre- and post-treatment measurements of the outcome are available. Despite its popularity, existing methods face important…

In this work, we propose a simple yet effective method to tackle the problem of imbalanced multi-class semantic segmentation in deep learning systems. One of the key properties for a good training set is the balancing among the classes.…

Bioactivity data plays a key role in drug discovery and repurposing. The resource-demanding nature of \textit{in vitro} and \textit{in vivo} experiments, as well as the recent advances in data-driven computational biochemistry research,…

The effectiveness of AI debugging follows a predictable exponential decay pattern; most models lose 60-80% of their debugging capability within just 2-3 attempts, despite iterative debugging being a critical capability for practical code…

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…

In the study of drug function and precision medicine, identifying new drug-microbe associations is crucial. However, current methods isolate association and similarity analysis of drug and microbe, lacking effective inter-view optimization…

Deep learning (DL) has been widely adopted those last years but they are computing-intensive method. Therefore, scientists proposed diverse optimization to accelerate their predictions for end-user applications. However, no single inference…

Dietary supplements are used by a large portion of the population, but information on their pharmacologic interactions is incomplete. To address this challenge, we present SUPP.AI, an application for browsing evidence of supplement-drug…

Currently, the field of structure-based drug design is dominated by three main types of algorithms: search-based algorithms, deep generative models, and reinforcement learning. While existing works have typically focused on comparing models…

Molecular interaction prediction plays a crucial role in forecasting unknown interactions between molecules, such as drug-target interaction (DTI) and drug-drug interaction (DDI), which are essential in the field of drug discovery and…

Recently, machine learning (ML) has gained popularity in the early stages of drug discovery. This trend is unsurprising given the increasing volume of relevant experimental data and the continuous improvement of ML algorithms. However,…

The structure of proteins is the basis for studying protein function and drug design. The emergence of AlphaFold 2 has greatly promoted the prediction of protein 3D structures, and it is of great significance to give an overall and accurate…