“Unpaired Image-to-Image Translation using Cycle-Consistent Adversarial Networks”の学習報告

The task of learning an expressive molecular representation is central to developing quantitative structure–activity and property relationships. Traditional approaches rely on group additivity rules, empirical measurements or parameters, or generation of thousands of descriptors. In this paper, we employ a convolutional neural network for this embedding task by treating molecules as undirected graphs with attributed nodes and edges. Simple atom and bond attributes are used to construct atom-specific feature vectors that take into account the local chemical environment using different neighborhood radii. By working directly with the full molecular graph, there is a greater opportunity for models to identify important features relevant to a prediction task. Unlike other graph-based approaches, our atom featurization preserves molecule-level spatial information that significantly enhances model performance. Our models learn to identify important features of atom clusters for the prediction of aqueous solubil...

Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction

Drug designing and development is an important area of research for pharmaceutical companies and chemical scientists. However, low efficacy, off-target delivery, time consumption, and high cost impose a hurdle and challenges that impact drug design and discovery. Further, complex and big data from genomics, proteomics, microarray data, and clinical trials also impose an obstacle in the drug discovery pipeline. Artificial intelligence and machine learning technology play a crucial role in drug discovery and development. In other words, artificial neural networks and deep learning algorithms have modernized the area. Machine learning and deep learning algorithms have been implemented in several drug discovery processes such as peptide synthesis, structure-based virtual screening, ligand-based virtual screening, toxicity prediction, drug monitoring and release, pharmacophore modeling, quantitative structure-activity relationship, drug repositioning, polypharmacology, and physiochemical activity. Evidence from the past strengthens the implementation of artificial intelligence and deep learning in this field. Moreover, novel data mining, curation, and management techniques provided critical support to recently developed modeling algorithms. In summary, artificial intelligence and deep learning advancements provide an excellent opportunity for rational drug design and discovery process, which will eventually impact mankind. The primary concern associated with drug design and development is time consumption and production cost. Further, inefficiency, inaccurate target delivery, and inappropriate dosage are other hurdles that inhibit the process of drug delivery and development. With advancements in technology, computer-aided drug design integrating artificial intelligence algorithms can eliminate the challenges and hurdles of traditional drug design and development. Artificial intelligence is referred to as superset comprising machine learning, whereas machine learning comprises supervised learning, unsupervised learning, and reinforcement learning. Further, deep learning, a subset of machine learning, has been extensively implemented in drug design and development. The artificial neural network, deep neural network, support vector machines, classification and regression, generative adversarial networks, symbolic learning, and meta-learning are examples of the algorithms applied to the drug design and discovery process. Artificial intelligence has been applied to different areas of drug design and development process, such as from peptide synthesis to molecule design, virtual screening to molecular docking, quantitative structure-activity relationship to drug repositioning, protein misfolding to protein-protein interactions, and molecular pathway identification to polypharmacology. Artificial intelligence principles have been applied to the classification of active and inactive, monitoring drug release, pre-clinical and clinical development, primary and secondary drug screening, biomarker development, pharmaceutical manufacturing, bioactivity identification and physiochemical properties, prediction of toxicity, and identification of mode of action.

/pdf/artificial-intelligence-to-deep-learning-machine-3ql51vg1ul.pdf

Artificial intelligence to deep learning: machine intelligence approach for drug discovery.

Increased life expectancy coupled with declining birth rates is leading to an aging population structure. Aging-caused changes, such as physical or cognitive decline, could affect people's quality of life, result in injuries, mental health or the lack of physical activity. Sensor-based human activity recognition (HAR) is one of the most promising assistive technologies to support older people's daily life, which has enabled enormous potential in human-centred applications. Recent surveys in HAR either only focus on the deep learning approaches or one specific sensor modality. This survey aims to provide a more comprehensive introduction for newcomers and researchers to HAR. We first introduce the state-of-art sensor modalities in HAR. We look more into the techniques involved in each step of wearable sensor modality centred HAR in terms of sensors, activities, data pre-processing, feature learning and classification, including both conventional approaches and deep learning methods. In the feature learning section, we focus on both hand-crafted features and automatically learned features using deep networks. We also present the ambient-sensor-based HAR, including camera-based systems, and the systems which combine the wearable and ambient sensors. Finally, we identify the corresponding challenges in HAR to pose research problems for further improvement in HAR.

A survey on wearable sensor modality centred human activity recognition in health care

Mental health monitoring with multimodal sensing and machine learning: A survey

Human activity recognition (HAR) aims to recognize activities from a series of observations on the actions of subjects and the environmental conditions. The vision-based HAR research is the basis of many applications including video surveillance, health care, and human-computer interaction (HCI). This review highlights the advances of state-of-the-art activity recognition approaches, especially for the activity representation and classification methods. For the representation methods, we sort out a chronological research trajectory from global representations to local representations, and recent depth-based representations. For the classification methods, we conform to the categorization of template-based methods, discriminative models, and generative models and review several prevalent methods. Next, representative and available datasets are introduced. Aiming to provide an overview of those methods and a convenient way of comparing them, we classify existing literatures with a detailed taxonomy including representation and classification methods, as well as the datasets they used. Finally, we investigate the directions for future research.

/pdf/a-review-on-human-activity-recognition-using-vision-based-27896zyvgx.pdf

A Review on Human Activity Recognition Using Vision-Based Method

Computer-aided drug design uses high-performance computers to simulate the tasks in drug design, which is a promising research area. Drug–target affinity (DTA) prediction is the most important step of computer-aided drug design, which could speed up drug development and reduce resource consumption. With the development of deep learning, the introduction of deep learning to DTA prediction and improving the accuracy have become a focus of research. In this paper, utilizing the structural information of molecules and proteins, two graphs of drug molecules and proteins are built up respectively. Graph neural networks are introduced to obtain their representations, and a method called DGraphDTA is proposed for DTA prediction. Specifically, the protein graph is constructed based on the contact map output from the prediction method, which could predict the structural characteristics of the protein according to its sequence. It can be seen from the test of various metrics on benchmark datasets that the method proposed in this paper has strong robustness and generalizability.

/pdf/drug-target-affinity-prediction-using-graph-neural-network-1aqi1rqd1r.pdf

Drug–target affinity prediction using graph neural network and contact maps

Accurate prediction of molecular properties is important for new compound design, which is a crucial step in drug discovery. In this paper, molecular graph data is utilized for property prediction ...

Molecule Property Prediction Based on Spatial Graph Embedding

Molecular property prediction is important to drug design. With the development of artificial intelligence, deep learning methods are effective for extracting molecular features. In this paper, we propose a multichannel substructure-graph gated recurrent unit (GRU) architecture, which is a novel GRU-based neural network with attention mechanisms applied to molecular substructures to learn and predict properties. In the architecture, molecular features are extracted at the node level and molecule level for capturing fine-grained and coarse-grained information. In addition, three bidirectional GRUs are adopted to extract the features on three channels to generate the molecular representations. Different attention weights are assigned to the entities in the molecule to evaluate their contributions. Experiments are implemented to compare our model with benchmark models in molecular property prediction for both regression and classification tasks, and the results show that our model has strong robustness and generalizability.

/pdf/molecular-property-prediction-based-on-a-multichannel-1ephg9nqhc.pdf

Zhen Li

Papers

A Review on Human Activity Recognition Using Vision-Based Method

Drug–target affinity prediction using graph neural network and contact maps

Molecule Property Prediction Based on Spatial Graph Embedding

Molecular Property Prediction Based on a Multichannel Substructure Graph

Automatic digital ECG signal extraction and normal QRS recognition from real scene ECG images.