Statistical learning of materials properties or functions so far starts with a largely silent, nonchallenged step: the choice of the set of descriptive parameters (termed descriptor). However, when the scientific connection between the descriptor and the actuating mechanisms is unclear, the causality of the learned descriptor-property relation is uncertain. Thus, a trustful prediction of new promising materials, identification of anomalies, and scientific advancement are doubtful. We analyze this issue and define requirements for a suitable descriptor. For a classic example, the energy difference of zinc blende or wurtzite and rocksalt semiconductors, we demonstrate how a meaningful descriptor can be found systematically.

Big Data of Materials Science -- Critical Role of the Descriptor

COVID-19, the disease caused by the SARS-CoV-2 virus, has been declared a pandemic by the World Health Organization, which has reported over 18 million confirmed cases as of August 5, 2020 In this review, we present an overview of recent studies using Machine Learning and, more broadly, Artificial Intelligence, to tackle many aspects of the COVID-19 crisis We have identified applications that address challenges posed by COVID-19 at different scales, including: molecular, by identifying new or existing drugs for treatment;clinical, by supporting diagnosis and evaluating prognosis based on medical imaging and non-invasive measures;and societal, by tracking both the epidemic and the accompanying infodemic using multiple data sources We also review datasets, tools, and resources needed to facilitate Artificial Intelligence research, and discuss strategic considerations related to the operational implementation of multidisciplinary partnerships and open science We highlight the need for international cooperation to maximize the potential of AI in this and future pandemics ©2020 AI Access Foundation All rights reserved

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Mapping the landscape of artificial intelligence applications against COVID-19

The very first infected novel coronavirus case (COVID-19) was found in Hubei, China in Dec. 2019. The COVID-19 pandemic has spread over 214 countries and areas in the world, and has significantly affected every aspect of our daily lives. At the time of writing this article, the numbers of infected cases and deaths still increase significantly and have no sign of a well-controlled situation, e.g., as of 13 July 2020, from a total number of around 13.1 million positive cases, 571,527 deaths were reported in the world. Motivated by recent advances and applications of artificial intelligence (AI) and big data in various areas, this paper aims at emphasizing their importance in responding to the COVID-19 outbreak and preventing the severe effects of the COVID-19 pandemic. We firstly present an overview of AI and big data, then identify the applications aimed at fighting against COVID-19, next highlight challenges and issues associated with state-of-the-art solutions, and finally come up with recommendations for the communications to effectively control the COVID-19 situation. It is expected that this paper provides researchers and communities with new insights into the ways AI and big data improve the COVID-19 situation, and drives further studies in stopping the COVID-19 outbreak.

Artificial Intelligence (AI) and Big Data for Coronavirus (COVID-19) Pandemic: A Survey on the State-of-the-Arts

The World Health Organization (WHO) declared novel coronavirus 2019 (COVID-19), an infectious epidemic caused by SARS-CoV-2, as Pandemic in March 2020. It has affected more than 40 million people in 216 countries. Almost in all the affected countries, the number of infected and deceased patients has been enhancing at a distressing rate. As the early prediction can reduce the spread of the virus, it is highly desirable to have intelligent prediction and diagnosis tools. The inculcation of efficient forecasting and prediction models may assist the government in implementing better design strategies to prevent the spread of virus. In this paper, a state-of-the-art analysis of the ongoing machine learning (ML) and deep learning (DL) methods in the diagnosis and prediction of COVID-19 has been done. Moreover, a comparative analysis on the impact of machine learning and other competitive approaches like mathematical and statistical models on COVID-19 problem has been conducted. In this study, some factors such as type of methods(machine learning, deep learning, statistical & mathematical) and the impact of COVID research on the nature of data used for the forecasting and prediction of pandemic using computing approaches has been presented. Finally some important research directions for further research on COVID-19 are highlighted which may facilitate the researchers and technocrats to develop competent intelligent models for the prediction and forecasting of COVID-19 real time data.

Role of intelligent computing in COVID-19 prognosis: A state-of-the-art review.

SARS-COV-2 has roused the scientific community with a call to action to combat the growing pandemic. At the time of this writing, there are as yet no novel antiviral agents or approved vaccines available for deployment as a frontline defense. Understanding the pathobiology of COVID-19 could aid scientists in their discovery of potent antivirals by elucidating unexplored viral pathways. One method for accomplishing this is the leveraging of computational methods to discover new candidate drugs and vaccines in silico. In the last decade, machine learning-based models, trained on specific biomolecules, have offered inexpensive and rapid implementation methods for the discovery of effective viral therapies. Given a target biomolecule, these models are capable of predicting inhibitor candidates in a structural-based manner. If enough data are presented to a model, it can aid the search for a drug or vaccine candidate by identifying patterns within the data. In this review, we focus on the recent advances of COVID-19 drug and vaccine development using artificial intelligence and the potential of intelligent training for the discovery of COVID-19 therapeutics. To facilitate applications of deep learning for SARS-COV-2, we highlight multiple molecular targets of COVID-19, inhibition of which may increase patient survival. Moreover, we present CoronaDB-AI, a dataset of compounds, peptides, and epitopes discovered either in silico or in vitro that can be potentially used for training models in order to extract COVID-19 treatment. The information and datasets provided in this review can be used to train deep learning-based models and accelerate the discovery of effective viral therapies.

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Artificial Intelligence for COVID-19 Drug Discovery and Vaccine Development

The fast and untraceable virus mutations take lives of thousands of people before the immune system can produce the inhibitory antibody. Recent outbreak of novel coronavirus infected and killed thousands of people in the world. Rapid methods in finding peptides or antibody sequences that can inhibit the viral epitopes of COVID-19 will save the life of thousands. In this paper, we devised a machine learning (ML) model to predict the possible inhibitory synthetic antibodies for Corona virus. We collected 1933 virus-antibody sequences and their clinical patient neutralization response and trained an ML model to predict the antibody response. Using graph featurization with variety of ML methods, we screened thousands of hypothetical antibody sequences and found 8 stable antibodies that potentially inhibit COVID-19. We combined bioinformatics, structural biology, and Molecular Dynamics (MD) simulations to verify the stability of the candidate antibodies that can inhibit the Corona virus.

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Potential Neutralizing Antibodies Discovered for Novel Corona Virus Using Machine Learning

Material representations that are compatible with machine learning models play a key role in developing models that exhibit high accuracy for property prediction. Atomic orbital interactions are one of the important factors that govern the properties of crystalline materials from which the local chemical environments of atoms is inferred. Therefore, to develop robust machine learning models for material properties prediction, it is imperative to include features representing such chemical attributes. Here, we propose the orbital graph convolutional neural network (OGCNN), a crystal graph convolutional neural network framework that includes atomic orbital interaction features that learns material properties in a robust way. In addition, we embedded an encoder-decoder network into the OGCNN enabling it to learn important features among basic atomic (elemental features), orbital-orbital interactions, and topological features. We examined the performance of this model on a broad range of crystalline materials data to predict different properties. We benchmarked the performance of the OGCNN model with that of: (1) the crystal graph convolutional neural network, (2) other state-of-the-art descriptors for material representations including many-body tensor representation and the smooth overlap of atomic positions, and (3) other conventional regression machine learning algorithms where different crystal featurization methods have been used. We find that the OGCNN significantly outperforms them. The OGCNN model with high predictive accuracy can be used to discover new materials among the immense phase and compound spaces of materials.

Orbital graph convolutional neural network for material property prediction

The fast and untraceable virus mutations take lives of thousands of people before the immune system can produce the inhibitory antibody. The recent outbreak of COVID-19 infected and killed thousands of people in the world. Rapid methods in finding peptides or antibody sequences that can inhibit the viral epitopes of SARS-CoV-2 will save the life of thousands. To predict neutralizing antibodies for SARS-CoV-2 in a high-throughput manner, in this paper, we use different machine learning (ML) model to predict the possible inhibitory synthetic antibodies for SARS-CoV-2. We collected 1933 virus-antibody sequences and their clinical patient neutralization response and trained an ML model to predict the antibody response. Using graph featurization with variety of ML methods, like XGBoost, Random Forest, Multilayered Perceptron, Support Vector Machine and Logistic Regression, we screened thousands of hypothetical antibody sequences and found nine stable antibodies that potentially inhibit SARS-CoV-2. We combined bioinformatics, structural biology, and Molecular Dynamics (MD) simulations to verify the stability of the candidate antibodies that can inhibit SARS-CoV-2.

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Potential neutralizing antibodies discovered for novel corona virus using machine learning.

Material representations that are compatible with machine learning models play a key role in developing models that exhibit high accuracy for property prediction. Atomic orbital interactions are one of the important factors that govern the properties of crystalline materials, from which the local chemical environments of atoms is inferred. Therefore, to develop robust machine learningmodels for material properties prediction, it is imperative to include features representing such chemical attributes. Here, we propose the Orbital Graph Convolutional Neural Network (OGCNN), a crystal graph convolutional neural network framework that includes atomic orbital interaction features that learns material properties in a robust way. In addition, we embedded an encoder-decoder network into the OGCNN enabling it to learn important features among basic atomic (elemental features), orbital-orbital interactions, and topological features. We examined the performance of this model on a broad range of crystalline material data to predict different properties. We benchmarked the performance of the OGCNN model with that of: 1) the crystal graph convolutional neural network (CGCNN), 2) other state-of-the-art descriptors for material representations including Many-body Tensor Representation (MBTR) and the Smooth Overlap of Atomic Positions (SOAP), and 3) other conventional regression machine learning algorithms where different crystal featurization methods have been used. We find that OGCNN significantly outperforms them. The OGCNN model with high predictive accuracy can be used to discover new materials among the immense phase and compound spaces of materials

Orbital Graph Convolutional Neural Network for Material Property Prediction

Deep learning has been a prevalence in computational chemistry and widely implemented in molecular property predictions. Recently, self-supervised learning (SSL), especially contrastive learning (CL), has gathered growing attention for the potential to learn molecular representations that generalize to the gigantic chemical space. Unlike supervised learning, SSL can directly leverage large unlabeled data, which greatly reduces the effort to acquire molecular property labels through costly and time-consuming simulations or experiments. However, most molecular SSL methods borrow the insights from the machine learning community but neglect the unique cheminformatics (e.g., molecular fingerprints) and multilevel graphical structures (e.g., functional groups) of molecules. In this work, we propose iMolCLR, improvement of Molecular Contrastive Learning of Representations with graph neural networks (GNNs) in two aspects: (1) mitigating faulty negative contrastive instances via considering cheminformatics similarities between molecule pairs and (2) fragment-level contrasting between intramolecule and intermolecule substructures decomposed from molecules. Experiments have shown that the proposed strategies significantly improve the performance of GNN models on various challenging molecular property predictions. In comparison to the previous CL framework, iMolCLR demonstrates an averaged 1.2% improvement of ROC-AUC on eight classification benchmarks and an averaged 10.1% decrease of the error on six regression benchmarks. On most benchmarks, the generic GNN pretrained by iMolCLR rivals or even surpasses supervised learning models with sophisticated architectures and engineered features. Further investigations demonstrate that representations learned through iMolCLR intrinsically embed scaffolds and functional groups that can reason molecule similarities.

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Rishikesh Magar

Papers

Potential Neutralizing Antibodies Discovered for Novel Corona Virus Using Machine Learning

Orbital graph convolutional neural network for material property prediction

Potential neutralizing antibodies discovered for novel corona virus using machine learning.

Orbital Graph Convolutional Neural Network for Material Property Prediction

Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast