Protein binding affinity prediction under multiple substitutions applying eGNNs on Residue and Atomic graphs combined with Language model information: eGRAL

Protein-protein interactions (PPIs) play a crucial role in numerous biological processes. Developing methods that predict binding affinity changes under substitution mutations is fundamental for modelling and re-engineering biological systems. Deep learning is increasingly recognized as a powerful tool capable of bridging the gap between in-silico predictions and in-vitro observations. With this contribution, we propose eGRAL, a novel SE(3) equivariant graph neural network (eGNN) architecture designed for predicting binding affinity changes from multiple amino acid substitutions in protein complexes. eGRAL leverages residue, atomic and evolutionary scales, thanks to features extracted from protein large language models. To address the limited availability of large-scale affinity assays with structural information, we generate a simulated dataset comprising approximately 500,000 data points. Our model is pre-trained on this dataset, then fine-tuned and tested on experimental data.

Predicting protein stability changes under multiple amino acid substitutions using equivariant graph neural networks

The accurate prediction of changes in protein stability under multiple amino acid substitutions is essential for realising true in-silico protein re-design. To this purpose, we propose improvements to state-of-the-art Deep learning (DL) protein stability prediction models, enabling first-of-a-kind predictions for variable numbers of amino acid substitutions, on structural representations, by decoupling the atomic and residue scales of protein representations. This was achieved using E(3)-equivariant graph neural networks (EGNNs) for both atomic environment (AE) embedding and residue-level scoring tasks. Our AE embedder was used to featurise a residue-level graph, then trained to score mutant stability ($\Delta\Delta G$). To achieve effective training of this predictive EGNN we have leveraged the unprecedented scale of a new high-throughput protein stability experimental data-set, Mega-scale. Finally, we demonstrate the immediately promising results of this procedure, discuss the current shortcomings, and highlight potential future strategies.

BON: An extended public domain dataset for human activity recognition

Body-worn first-person vision (FPV) camera enables to extract a rich source of information on the environment from the subject's viewpoint. However, the research progress in wearable camera-based egocentric office activity understanding is slow compared to other activity environments (e.g., kitchen and outdoor ambulatory), mainly due to the lack of adequate datasets to train more sophisticated (e.g., deep learning) models for human activity recognition in office environments. This paper provides details of a large and publicly available office activity dataset (BON) collected in different office settings across three geographical locations: Barcelona (Spain), Oxford (UK) and Nairobi (Kenya), using a chest-mounted GoPro Hero camera. The BON dataset contains eighteen common office activities that can be categorised into person-to-person interactions (e.g., Chat with colleagues), person-to-object (e.g., Writing on a whiteboard), and proprioceptive (e.g., Walking). Annotation is provided for each segment of video with 5-seconds duration. Generally, BON contains 25 subjects and 2639 total segments. In order to facilitate further research in the sub-domain, we have also provided results that could be used as baselines for future studies.

WNTRAC: Artificial Intelligence Assisted Tracking of Non-pharmaceutical Interventions Implemented Worldwide for COVID-19

The Coronavirus disease 2019 (COVID-19) global pandemic has transformed almost every facet of human society throughout the world. Against an emerging, highly transmissible disease with no definitive treatment or vaccine, governments worldwide have implemented non-pharmaceutical intervention (NPI) to slow the spread of the virus. Examples of such interventions include community actions (e.g. school closures, restrictions on mass gatherings), individual actions (e.g. mask wearing, self-quarantine), and environmental actions (e.g. public facility cleaning). We present the Worldwide Non-pharmaceutical Interventions Tracker for COVID-19 (WNTRAC), a comprehensive dataset consisting of over 6,000 NPIs implemented worldwide since the start of the pandemic. WNTRAC covers NPIs implemented across 261 countries and territories, and classifies NPI measures into a taxonomy of sixteen NPI types. NPI measures are automatically extracted daily from Wikipedia articles using natural language processing techniques and manually validated to ensure accuracy and veracity. We hope that the dataset is valuable for policymakers, public health leaders, and researchers in modeling and analysis efforts for controlling the spread of COVID-19.

Novel Exploration Techniques (NETs) for Malaria Policy Interventions

The task of decision-making under uncertainty is daunting, especially for problems which have significant complexity. Healthcare policy makers across the globe are facing problems under challenging constraints, with limited tools to help them make data driven decisions. In this work we frame the process of finding an optimal malaria policy as a stochastic multi-armed bandit problem, and implement three agent based strategies to explore the policy space. We apply a Gaussian Process regression to the findings of each agent, both for comparison and to account for stochastic results from simulating the spread of malaria in a fixed population. The generated policy spaces are compared with published results to give a direct reference with human expert decisions for the same simulated population. Our novel approach provides a powerful resource for policy makers, and a platform which can be readily extended to capture future more nuanced policy spaces.