相关论文: ToxicBlend: Virtual Screening of Toxic Compounds w…

Predicting the response of a specific cancer to a therapy is a major goal in modern oncology that should ultimately lead to a personalised treatment. High-throughput screenings of potentially active compounds against a panel of genomically…

Sentiment analysis, a vital component in natural language processing, plays a crucial role in understanding the underlying emotions and opinions expressed in textual data. In this paper, we propose an innovative ensemble approach for…

Predicting emissions for gas turbines is critical for monitoring harmful pollutants being released into the atmosphere. In this study, we evaluate the performance of machine learning models for predicting emissions for gas turbines. We…

Virtual screening plays a critical role in modern drug discovery by enabling the identification of promising candidate molecules for experimental validation. Traditional machine learning methods such, as Support Vector Machines (SVM) and…

Ensembles of classifier models typically deliver superior performance and can outperform single classifier models given a dataset and classification task at hand. However, the gain in performance comes together with the lack in…

Ensembling multiple predictions is a widely used technique for improving the accuracy of various machine learning tasks. One obvious drawback of ensembling is its higher execution cost during inference. In this paper, we first describe our…

Drug discovery is the most expensive, time demanding and challenging project in biopharmaceutical companies which aims at the identification and optimization of lead compounds from large-sized chemical libraries. The lead compounds should…

Diabetes is a serious worldwide health issue, and successful intervention depends on early detection. However, overlapping risk factors and data asymmetry make prediction difficult. To use extensive health survey data to create a machine…

Cross-study replicability is a powerful model evaluation criterion that emphasizes generalizability of predictions. When training cross-study replicable prediction models, it is critical to decide between merging and treating the studies…

In recent years the importance of Smart Healthcare cannot be overstated. The current work proposed to expand the state-of-art of smart healthcare in integrating solutions for Obsessive Compulsive Disorder (OCD). Identification of OCD from…

Online toxic content has grown into a pervasive phenomenon, intensifying during times of crisis, elections, and social unrest. A significant amount of research has been focused on detecting or analyzing toxic content using machine-learning…

Activity coefficients, which are a measure of the non-ideality of liquid mixtures, are a key property in chemical engineering with relevance to modeling chemical and phase equilibria as well as transport processes. Although experimental…

Gastric cancer is the fifth most common cancer in the world. At the same time, it is also the fourth most deadly cancer. Early detection of cancer exists as a guide for the treatment of gastric cancer. Nowadays, computer technology has…

For the dramatic increase of Android malware and low efficiency of manual check process, deep learning methods started to be an auxiliary means for Android malware detection these years. However, these models are highly dependent on the…

We propose the molecular omics network (MOOMIN) a multimodal graph neural network used by AstraZeneca oncologists to predict the synergy of drug combinations for cancer treatment. Our model learns drug representations at multiple scales…

Mutagenicity is a concern due to its association with genetic mutations which can result in a variety of negative consequences, including the development of cancer. Earlier identification of mutagenic compounds in the drug development…

Structure-based virtual screening (SBVS) is a key computational strategy for identifying potential drug candidates by estimating the binding free energies (delta G_bind) of protein-ligand complexes. The immense size of chemical libraries,…

Ensemble learning is a technique where multiple component learners are combined through a protocol. We propose an Ensemble Neural Network (ENN) that uses the combined latent-feature space of multiple neural network classifiers to improve…

Rational design of compounds with specific properties requires conceptual understanding and fast evaluation of molecular properties throughout chemical compound space (CCS) -- the huge set of all potentially stable molecules. Recent…

Virtual Diagnostic (VD) is a deep learning tool that can be used to predict a diagnostic output. VDs are especially useful in systems where measuring the output is invasive, limited, costly or runs the risk of damaging the output. Given a…