相关论文: Accelerating Drug Safety Assessment using Bidirect…

Using generative deep learning models and reinforcement learning together can effectively generate new molecules with desired properties. By employing a multi-objective scoring function, thousands of high-scoring molecules can be generated,…

Through continuous observation and modeling of normal behavior in networks, Anomaly-based Network Intrusion Detection System (A-NIDS) offers a way to find possible threats via deviation from the normal model. The analysis of network traffic…

Short-term traffic forecasting based on deep learning methods, especially long short-term memory (LSTM) neural networks, has received much attention in recent years. However, the potential of deep learning methods in traffic forecasting has…

Signature and anomaly based techniques are the quintessential approaches to malware detection. However, these techniques have become increasingly ineffective as malware has become more sophisticated and complex. Researchers have therefore…

Molecular dynamics simulations are a cornerstone in science, allowing to investigate from the system's thermodynamics to analyse intricate molecular interactions. In general, to create extended molecular trajectories can be a…

Explainable ML for molecular toxicity prediction is a promising approach for efficient drug development and chemical safety. A predictive ML model of toxicity can reduce experimental cost and time while mitigating ethical concerns by…

In the field of chemical structure recognition, the task of converting molecular images into machine-readable data formats such as SMILES string stands as a significant challenge, primarily due to the varied drawing styles and conventions…

The increasing integration of large language models (LLMs) across various fields has heightened concerns about their potential to propagate dangerous information. This paper specifically explores the security vulnerabilities of LLMs within…

Host load prediction is the basic decision information for managing the computing resources usage on the cloud platform, its accuracy is critical for achieving the servicelevel agreement. Host load data in cloud environment is more high…

Predicting molecular properties is essential for drug discovery, and computational methods can greatly enhance this process. Molecular graphs have become a focus for representation learning, with Graph Neural Networks (GNNs) widely used.…

Initial fault detection and diagnostics are imperative measures to improve the efficiency, safety, and stability of vehicle operation. In recent years, numerous studies have investigated data-driven approaches to improve the vehicle…

Recurrent neural networks like long short-term memory (LSTM) are important architectures for sequential prediction tasks. LSTMs (and RNNs in general) model sequences along the forward time direction. Bidirectional LSTMs (Bi-LSTMs) on the…

Molecular property prediction has attracted substantial attention recently. Accurate prediction of drug properties relies heavily on effective molecular representations. The structures of chemical compounds are commonly represented as…

Motivation: Automatic Anatomical Therapeutic Chemical (ATC) classification is a critical and highly competitive area of research in bioinformatics because of its potential for expediting drug develop-ment and research. Predicting an unknown…

Bidirectional Long Short-Term Memory Recurrent Neural Network (BLSTM-RNN) has been shown to be very effective for modeling and predicting sequential data, e.g. speech utterances or handwritten documents. In this study, we propose to use…

Data analytics helps basketball teams to create tactics. However, manual data collection and analytics are costly and ineffective. Therefore, we applied a deep bidirectional long short-term memory (BLSTM) and mixture density network (MDN)…

Drug discovery is a multi-stage process that comprises two costly major steps: pre-clinical research and clinical trials. Among its stages, lead optimization easily consumes more than half of the pre-clinical budget. We propose a combined…

Objective: To develop and evaluate machine learning (ML) models for predicting length of stay (LOS) in elective spine surgery, with a focus on the benefits of temporal modeling and model interpretability. Materials and Methods: We compared…

The increasing global prevalence of mental disorders, such as depression and PTSD, requires objective and scalable diagnostic tools. Traditional clinical assessments often face limitations in accessibility, objectivity, and consistency.…

Recently, the impressive performance of large language models (LLMs) on a wide range of tasks has attracted an increasing number of attempts to apply LLMs in drug discovery. However, molecule optimization, a critical task in the drug…