Quantum Machine Learning Predicting ADME-Tox Properties in Drug Discovery.

In the drug discovery paradigm, the evaluation of absorption, distribution, metabolism, and excretion (ADME) and toxicity properties of new chemical entities is one of the most critical issues, which is a time-consuming process, immensely expensive, and poses formidable challenges in pharmaceutical R&D. In recent years, emerging technologies like artificial intelligence (AI), big data, and cloud technologies have garnered great attention to predict the ADME and toxicity of molecules. Currently, the blend of quantum computation and machine learning has attracted considerable attention in almost every field ranging from chemistry to biomedicine and several engineering disciplines as well. Quantum computers have the potential to bring advances in high-throughput experimental techniques and in screening billions of molecules by reducing development costs and time associated with the drug discovery process. Motivated by the efficiency of quantum kernel methods, we proposed a quantum machine learning (QML) framework consisting of a classical support vector classifier algorithm with a kernel-based quantum classifier. To demonstrate the feasibility of the proposed QML framework, the simplified molecular input line entry system (SMILES) notation-based string kernel, combined with a quantum support vector classifier, is used for the evaluation of chemical/drug ADME-Tox properties. The proposed quantum machine learning framework is validated and assessed via large-scale simulations. Based on our results from numerical simulations, the quantum model achieved the best performance as compared to classical counterparts in terms of the area under the curve of the receiver operating characteristic curve (AUC ROC; 0.80-0.95) for predicting outcomes on ADME-Tox data sets for small molecules, with a different number of features. The deployment of the proposed framework in the pharmaceutical industry would be extremely valuable in making the best decisions possible.

A Survey Towards Decision Support System on Smart Irrigation Scheduling Using Machine Learning approaches.

From last decade, Big data analytics and machine learning is a hotspot research area in the domain of agriculture. Agriculture analytics is a data intensive multidisciplinary problem. Big data analytics becomes a key technology to perform analysis of voluminous data. Irrigation water management is a challenging task for sustainable agriculture. It depends on various parameters related to climate, soil and weather conditions. For accurate estimation of requirement of water for a crop a strong modeling is required. This paper aims to review the application of big data based decision support system framework for sustainable water irrigation management using intelligent learning approaches. We examined how such developments can be leveraged to design and implement the next generation of data, models, analytics and decision support tools for agriculture irrigation water system. Moreover, water irrigation management need to rapidly adapt state-of-the-art using big data technologies and ICT information technologies with the focus of developing application based on analytical modeling approach. This study introduces the area of research, including a irrigation water management in smart agriculture, the crop water model requirement, and the methods of irrigation scheduling, decision support system, and research motivation.

Continuous monitoring of suspended sediment concentrations using image analytics and deriving inherent correlations by machine learning.

The barriers for the development of continuous monitoring of Suspended Sediment Concentration (SSC) in channels/rivers include costs and technological gaps but this paper shows that a solution is feasible by: (i) using readily available high-resolution images; (ii) transforming the images into image analytics to form a modelling dataset; and (iii) constructing predictive models by learning inherent correlation between observed SSC values and their image analytics. High-resolution images were taken of water containing a series of SSC values using an exploratory flume. Machine learning is processed by dividing the dataset into training and testing sets and the paper uses the following models: Generalized Linear Machine (GLM) and Distributed Random Forest (DRF). Results show that each model is capable of reliable predictions but the errors at higher SSC are not fully explained by modelling alone. Here we offer sufficient evidence for the feasibility of a continuous SSC monitoring capability in channels before the next phase of the study with the goal of producing practice guidelines.

Matrix Product State-Based Quantum Classifier.

Interest in quantum computing has increased significantly. Tensor network theory has become increasingly popular and widely used to simulate strongly entangled correlated systems. Matrix product state (MPS) is a well-designed class of tensor network states that plays an important role in processing quantum information. In this letter, we show that MPS, as a one-dimensional array of tensors, can be used to classify classical and quantum data. We have performed binary classification of the classical machine learning data set Iris encoded in a quantum state. We have also investigated its performance by considering different parameters on the ibmqx4 quantum computer and proved that MPS circuits can be used to attain better accuracy. Furthermore the learning ability of an MPS quantum classifier is tested to classify evapotranspiration (ET o ) for the Patiala meteorological station located in northern Punjab (India), using three years of a historical data set (Agri). We have used different performance metrics of classification to measure its capability. Finally, the results are plotted and the degree of correspondence among values of each sample is shown.