相关论文: Multi-task Neural Networks for QSAR Predictions

Molecular property prediction is of crucial importance in many disciplines such as drug discovery, molecular biology, or material and process design. The frequently employed quantitative structure-property/activity relationships…

We investigate the learning of quantitative structure activity relationships (QSARs) as a case-study of meta-learning. This application area is of the highest societal importance, as it is a key step in the development of new medicines. The…

Neural networks have seen an explosion of usage and research in the past decade, particularly within the domains of computer vision and natural language processing. However, only recently have advancements in neural networks yielded…

Machine learning, data mining and artificial intelligence (AI) based methods have been used to determine the relations between chemical structure and biological activity, called quantitative structure activity relationships (QSARs) for the…

Artificial neural networks have gone through a recent rise in popularity, achieving state-of-the-art results in various fields, including image classification, speech recognition, and automated control. Both the performance and…

Supervised learning models, also known as quantitative structure-activity regression (QSAR) models, are increasingly used in assisting the process of preclinical, small molecule drug discovery. The models are trained on data consisting of a…

Prediction of molecular properties, including physico-chemical properties, is a challenging task in chemistry. Herein we present a new state-of-the-art multitask prediction method based on existing graph neural network models. We have used…

We present new algorithms for adaptively learning artificial neural networks. Our algorithms (AdaNet) adaptively learn both the structure of the network and its weights. They are based on a solid theoretical analysis, including…

Prediction of toxicity levels of chemical compounds is an important issue in Quantitative Structure-Activity Relationship (QSAR) modeling. Although toxicity prediction has achieved significant progress in recent times through deep learning,…

Quantitative Structure-Activity Relationship (QSAR) has proved an invaluable tool in medicinal chemistry. Data availability at unprecedented levels through various databases have collaborated to a resurgence in the interest for QSAR. In…

The innate capacity of humans and other animals to learn a diverse, and often interfering, range of knowledge and skills throughout their lifespan is a hallmark of natural intelligence, with obvious evolutionary motivations. In parallel,…

Logic-based problems such as planning, theorem proving, or puzzles, typically involve combinatoric search and structured knowledge representation. Artificial neural networks are very successful statistical learners, however, for many years,…

Artificial neural networks have been successfully applied to a variety of machine learning tasks, including image recognition, semantic segmentation, and machine translation. However, few studies fully investigated ensembles of artificial…

In theory, a neural network can be trained to act as an artificial specification for a program by showing it samples of the programs executions. In practice, the training turns out to be very hard. Programs often operate on discrete domains…

In recent years, artificial neural networks have achieved state-of-the-art performance for predicting the responses of neurons in the visual cortex to natural stimuli. However, they require a time consuming parameter optimization process…

Neural networks are one of the most investigated and widely used techniques in Machine Learning. In spite of their success, they still find limited application in safety- and security-related contexts, wherein assurance about networks'…

As the rapidly evolving field of machine learning continues to produce incredibly useful tools and models, the potential for quantum computing to provide speed up for machine learning algorithms is becoming increasingly desirable. In…

Over the past years, machine learning has emerged as a powerful computational tool to tackle complex problems over a broad range of scientific disciplines. In particular, artificial neural networks have been successfully deployed to…

Binding energy is a fundamental thermodynamic property that governs molecular interactions, playing a crucial role in fields such as healthcare and the natural sciences. It is particularly relevant in drug development, vaccine design, and…

Machine learning with artificial neural networks is revolutionizing science. The most advanced challenges require discovering answers autonomously. This is the domain of reinforcement learning, where control strategies are improved…