相关论文: Toxicity Prediction by Multimodal Deep Learning

Machine Learning is a powerful tool to reveal and exploit correlations in a multi-dimensional parameter space. Making predictions from such correlations is a highly non-trivial task, in particular when the details of the underlying dynamics…

We introduce a multimodal deep learning framework, Prescriptive Neural Networks (PNNs), that combines ideas from optimization and machine learning, and is, to the best of our knowledge, the first prescriptive method to handle multimodal…

Deep neural networks have outperformed existing machine learning models in various molecular applications. In practical applications, it is still difficult to make confident decisions because of the uncertainty in predictions arisen from…

We introduce a novel continual learning method based on multifidelity deep neural networks. This method learns the correlation between the output of previously trained models and the desired output of the model on the current training…

Computer-Aided Drug Discovery research has proven to be a promising direction in drug discovery. In recent years, Deep Learning approaches have been applied to problems in the domain such as Drug-Target Interaction Prediction and have shown…

Key features of mental illnesses are reflected in speech. Our research focuses on designing a multimodal deep learning structure that automatically extracts salient features from recorded speech samples for predicting various mental…

Estimating heterogeneous treatment effect is an important task in causal inference with wide application fields. It has also attracted increasing attention from machine learning community in recent years. In this work, we reinterpret the…

Neural Network (NN) models provide potential to speed up the drug discovery process and reduce its failure rates. The success of NN models require uncertainty quantification (UQ) as drug discovery explores chemical space beyond the training…

Toxicity classification for voice heavily relies on the semantic content of speech. We propose a novel framework that utilizes cross-modal learning to integrate the semantic embedding of text into a multilabel speech toxicity classifier…

Quantum many-body methods provide a systematic route to computing electronic properties of molecules and materials, but high computational costs restrict their use in large-scale applications. Due to the complexity in many-electron…

Predicting and discovering drug-drug interactions (DDIs) using machine learning has been studied extensively. However, most of the approaches have focused on text data or textual representation of the drug structures. We present the first…

Recent developments in deep learning have made remarkable progress in speeding up the prediction of quantum chemical (QC) properties by removing the need for expensive electronic structure calculations like density functional theory.…

Chemists in search of structure-property relationships face great challenges due to limited high quality, concordant datasets. Machine learning (ML) has significantly advanced predictive capabilities in chemical sciences, but these modern…

As the complexity and dynamism of financial markets continue to grow, traditional financial risk prediction methods increasingly struggle to handle large datasets and intricate behavior patterns. This paper explores the feasibility and…

Molecular dynamics simulations have been extensively used to predict thermal properties, but simulating different phases with similar precision using a unified force field is often difficult, due to the lack of accurate and transferrable…

Deep learning (DL) has shown great potential in medical image enhancement problems, such as super-resolution or image synthesis. However, to date, little consideration has been given to uncertainty quantification over the output image. Here…

Recent years have seen rapid progress at the intersection between causality and machine learning. Motivated by scientific applications involving high-dimensional data, in particular in biomedicine, we propose a deep neural architecture for…

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…

With the consolidation of deep learning in drug discovery, several novel algorithms for learning molecular representations have been proposed. Despite the interest of the community in developing new methods for learning molecular embeddings…

Our goal is to provide a review of deep learning methods which provide insight into structured high-dimensional data. Rather than using shallow additive architectures common to most statistical models, deep learning uses layers of…