相关论文: Efficient Toxicity Prediction via Simple Features …

Deep learning models are widely used across computer vision and other domains. When working on the model induction, selecting the right architecture for a given dataset often relies on repetitive trial-and-error procedures. This procedure…

To address the increasing need for efficient and accurate content moderation, we propose an efficient and lightweight deep classification ensemble structure. Our approach is based on a combination of simple visual features, designed for…

Rapid determination of molecular structures can greatly accelerate workflows across many chemical disciplines. However, elucidating structure using only one-dimensional (1D) NMR spectra, the most readily accessible data, remains an…

Machine Learning facilitates building a large variety of models, starting from elementary linear regression models to very complex neural networks. Neural networks are currently limited by the size of data provided and the huge…

Traffic accidents can be studied to mitigate the risk of further events. Recent advances in machine learning have provided an alternative way to study data associated with traffic accidents. New models achieve good generalization and high…

Neural networks are increasingly deployed in real-world safety-critical domains such as autonomous driving, aircraft collision avoidance, and malware detection. However, these networks have been shown to often mispredict on inputs with…

Timely assessment of compound toxicity is one of the biggest challenges facing the pharmaceutical industry today. A significant proportion of compounds identified as potential leads are ultimately discarded due to the toxicity they induce.…

The automated detection of cancerous tumors has attracted interest mainly during the last decade, due to the necessity of early and efficient diagnosis that will lead to the most effective possible treatment of the impending risk. Several…

Deep neural networks proved to be a very useful and powerful tool with many practical applications. They especially excel at learning from large data sets with labeled samples. However, in order to achieve good learning results, the network…

The meteoric rise of deep learning models in computer vision research, having achieved human-level accuracy in image recognition tasks is firm evidence of the impact of representation learning of deep neural networks. In the chemistry…

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…

Owing to its high scalability and computational efficiency, machine learning methods have been increasingly integrated into various scientific research domains, including ab initio-based materials design. It has been demonstrated that, by…

Prediction and discovery of new materials with desired properties are at the forefront of quantum science and technology research. A major bottleneck in this field is the computational resources and time complexity related to finding new…

Toxicity is a roadblock that prevents an inordinate number of drugs from being used in potentially life-saving applications. Deep learning provides a promising solution to finding ideal drug candidates; however, the vastness of chemical…

According to density functional theory, any chemical property can be inferred from the electron density, making it the most informative attribute of an atomic structure. In this work, we demonstrate the use of established physical methods…

Current neural networks for predictions of molecular properties use quantum chemistry only as a source of training data. This paper explores models that use quantum chemistry as an integral part of the prediction process. This is done by…

We present an approach to adaptively utilize deep neural networks in order to reduce the evaluation time on new examples without loss of accuracy. Rather than attempting to redesign or approximate existing networks, we propose two schemes…

The success of deep neural networks (DNNs) is attributable to three factors: increased compute capacity, more complex models, and more data. These factors, however, are not always present, especially for edge applications such as autonomous…

The customizable nature of deep learning models have allowed them to be successful predictors in various disciplines. These models are often trained with respect to thousands or millions of instances for complicated problems, but the…

Structural learning, a method to estimate the parameters for discrete energy minimization, has been proven to be effective in solving computer vision problems, especially in 3D scene parsing. As the complexity of the models increases,…