相关论文: Chemi-net: a graph convolutional network for accur…

SMILES is a linear representation of chemical structures which encodes the connection table, and the stereochemistry of a molecule as a line of text with a grammar structure denoting atoms, bonds, rings and chains, and this information can…

Adverse drug events (ADEs) are an important aspect of drug safety. Various texts such as biomedical literature, drug reviews, and user posts on social media and medical forums contain a wealth of information about ADEs. Recent studies have…

Crystal graph neural networks are widely applicable in modeling experimentally synthesized compounds and hypothetical materials with unknown synthesizability. In contrast, structure-agnostic predictive algorithms allow exploring previously…

In recent years, machine learning has been proposed as a promising strategy to build accurate scoring functions for computational docking finalized to numerically empowered drug discovery. However, the latest studies have suggested that…

Modeling atmospheric chemistry is complex and computationally intense. Given the recent success of Deep neural networks in digital signal processing, we propose a Neural Network Emulator for fast chemical concentration modeling. We consider…

Drug combination therapy has become a increasingly promising method in the treatment of cancer. However, the number of possible drug combinations is so huge that it is hard to screen synergistic drug combinations through wet-lab…

The paper utilizes the graph embeddings generated for entities of a large biomedical database to perform link prediction to capture various new relationships among different entities. A novel node similarity measure is proposed that…

A combustion chemistry acceleration scheme is developed based on deep operator networks (DeepONets). The scheme is based on the identification of combustion reaction dynamics through a modified DeepOnet architecture such that the solutions…

Drug combination therapy is a well-established strategy for disease treatment with better effectiveness and less safety degradation. However, identifying novel drug combinations through wet-lab experiments is resource intensive due to the…

Drug discovery remains a slow and expensive process that involves many steps, from detecting the target structure to obtaining approval from the Food and Drug Administration (FDA), and is often riddled with safety concerns. Accurate…

Chemical toxicity prediction using machine learning is important in drug development to reduce repeated animal and human testing, thus saving cost and time. It is highly recommended that the predictions of computational toxicology models…

Deep convolutional neural networks (CNNs) have been widely used in surface defect detection. However, no CNN architecture is suitable for all detection tasks and designing effective task-specific requires considerable effort. The neural…

Understanding the morphological changes of primary neuronal cells induced by chemical compounds is essential for drug discovery. Using the data from a single high-throughput imaging assay, a classification model for predicting the…

Identification of Alzheimer's Disease (AD)-related transcriptomic signatures from blood is important for early diagnosis of the disease. Deep learning techniques are potent classifiers for AD diagnosis, but most have been unable to identify…

While investigating methods to predict small molecule potencies, we found random forests or support vector machines paired with extended-connectivity fingerprints (ECFP) consistently outperformed recently developed methods. A detailed…

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…

Graph Neural Networks (GNNs) are the currently most effective methods for predicting molecular properties but there remains a need for more accurate models. GNN accuracy can be improved by increasing the model complexity but this also…

We have developed a deep learning algorithm for chemical shift prediction for atoms in molecular crystals that utilizes an atom-centered Gaussian density model for the 3D data representation of a molecule. We define multiple channels that…

Identification of drug-target interactions is an indispensable part of drug discovery. While conventional shallow machine learning and recent deep learning methods based on chemogenomic properties of drugs and target proteins have pushed…

Artificial intelligence (AI) in the form of deep learning bears promise for drug discovery and chemical biology, $\textit{e.g.}$, to predict protein structure and molecular bioactivity, plan organic synthesis, and design molecules…