A Survey of Generative AI for De Novo Drug Design: New Frontiers in Molecule and Protein Generation

Artificial intelligence (AI)-driven methods can vastly improve the historically costly drug design process, with various generative models already in widespread use. Generative models for de novo drug design, in particular, focus on the creation of novel biological compounds entirely from scratch, representing a promising future direction. Rapid development in the field, combined with the inherent complexity of the drug design process, creates a difficult landscape for new researchers to enter. In this survey, we organize de novo drug design into two overarching themes: small molecule and protein generation. Within each theme, we identify a variety of subtasks and applications, highlighting important datasets, benchmarks, and model architectures and comparing the performance of top models. We take a broad approach to AI-driven drug design, allowing for both micro-level comparisons of various methods within each subtask and macro-level observations across different fields. We discuss parallel challenges and approaches between the two applications and highlight future directions for AI-driven de novo drug design as a whole. An organized repository of all covered sources is available at https://github.com/gersteinlab/GenAI4Drug.

Unsupervised Cross-Domain Prerequisite Chain Learning using Variational Graph Autoencoders

Learning prerequisite chains is an essential task for efficiently acquiring knowledge in both known and unknown domains. For example, one may be an expert in the natural language processing (NLP) domain but want to determine the best order to learn new concepts in an unfamiliar Computer Vision domain (CV). Both domains share some common concepts, such as machine learning basics and deep learning models. In this paper, we propose unsupervised cross-domain concept prerequisite chain learning using an optimized variational graph autoencoder. Our model learns to transfer concept prerequisite relations from an information-rich domain (source domain) to an information-poor domain (target domain), substantially surpassing other baseline models. Also, we expand an existing dataset by introducing two new domains: CV and Bioinformatics (BIO). The annotated data and resources, as well as the code, will be made publicly available.

Heterogeneous Graph Neural Networks for Multi-label Text Classification

Multi-label text classification (MLTC) is an attractive and challenging task in natural language processing (NLP). Compared with single-label text classification, MLTC has a wider range of applications in practice. In this paper, we propose a heterogeneous graph convolutional network model to solve the MLTC problem by modeling tokens and labels as nodes in a heterogeneous graph. In this way, we are able to take into account multiple relationships including token-level relationships. Besides, the model allows a good explainability as the token-label edges are exposed. We evaluate our method on three real-world datasets and the experimental results show that it achieves significant improvements and outperforms state-of-the-art comparison methods.

Global Data Science Project for COVID-19 Summary Report

This paper aims at providing the summary of the Global Data Science Project (GDSC) for COVID-19. as on May 31 2020. COVID-19 has largely impacted on our societies through both direct and indirect effects transmitted by the policy measures to counter the spread of viruses. We quantitatively analysed the multifaceted impacts of the COVID-19 pandemic on our societies including people's mobility, health, and social behaviour changes. People's mobility has changed significantly due to the implementation of travel restriction and quarantine measurements. Indeed, the physical distance has widened at international (cross-border), national and regional level. At international level, due to the travel restrictions, the number of international flights has plunged overall at around 88 percent during March. In particular, the number of flights connecting Europe dropped drastically in mid of March after the United States announced travel restrictions to Europe and the EU and participating countries agreed to close borders, at 84 percent decline compared to March 10th. Similarly, we examined the impacts of quarantine measures in the major city: Tokyo (Japan), New York City (the United States), and Barcelona (Spain). Within all three cities, we found the significant decline in traffic volume. We also identified the increased concern for mental health through the analysis of posts on social networking services such as Twitter and Instagram. Notably, in the beginning of April 2020, the number of post with #depression on Instagram doubled, which might reflect the rise in mental health awareness among Instagram users. Besides, we identified the changes in a wide range of people's social behaviors, as well as economic impacts through the analysis of Instagram data and primary survey data.

What are We Depressed about When We Talk about COVID19: Mental Health Analysis on Tweets Using Natural Language Processing

The outbreak of coronavirus disease 2019 (COVID-19) recently has affected human life to a great extent. Besides direct physical and economic threats, the pandemic also indirectly impact people's mental health conditions, which can be overwhelming but difficult to measure. The problem may come from various reasons such as unemployment status, stay-at-home policy, fear for the virus, and so forth. In this work, we focus on applying natural language processing (NLP) techniques to analyze tweets in terms of mental health. We trained deep models that classify each tweet into the following emotions: anger, anticipation, disgust, fear, joy, sadness, surprise and trust. We build the EmoCT (Emotion-Covid19-Tweet) dataset for the training purpose by manually labeling 1,000 English tweets. Furthermore, we propose and compare two methods to find out the reasons that are causing sadness and fear.