Synthetic data generation has recently gained widespread attention as a more reliable alternative to traditional data anonymization. The involved methods are originally developed for image synthesis. Hence, their application to the typically tabular and relational datasets from healthcare, finance and other industries is non-trivial. While substantial research has been devoted to the generation of realistic tabular datasets, the study of synthetic relational databases is still in its infancy. In this paper, we combine the variational autoencoder framework with graph neural networks to generate realistic synthetic relational databases. We then apply the obtained method to two publicly available databases in computational experiments. The results indicate that real databases' structures are accurately preserved in the resulting synthetic datasets, even for large datasets with advanced data types.

Three main points: 1. Data Science (DS) will be increasingly important to heliophysics; 2. Methods of heliophysics science discovery will continually evolve, requiring the use of learning technologies [e.g., machine learning (ML)] that are applied rigorously and that are capable of supporting discovery; and 3. To grow with the pace of data, technology, and workforce changes, heliophysics requires a new approach to the representation of knowledge.

Electronic Health Records (EHRs) hold detailed longitudinal information about each patient's health status and general clinical history, a large portion of which is stored within the unstructured text. Temporal modelling of this medical history, which considers the sequence of events, can be used to forecast and simulate future events, estimate risk, suggest alternative diagnoses or forecast complications. While most prediction approaches use mainly structured data or a subset of single-domain forecasts and outcomes, we processed the entire free-text portion of EHRs for longitudinal modelling. We present Foresight, a novel GPT3-based pipeline that uses NER+L tools (i.e. MedCAT) to convert document text into structured, coded concepts, followed by providing probabilistic forecasts for future medical events such as disorders, medications, symptoms and interventions. Since large portions of EHR data are in text form, such an approach benefits from a granular and detailed view of a patient while introducing modest additional noise. On tests in two large UK hospitals (King's College Hospital, South London and Maudsley) and the US MIMIC-III dataset precision@10 of 0.80, 0.81 and 0.91 was achieved for forecasting the next biomedical concept. Foresight was also validated on 34 synthetic patient timelines by 5 clinicians and achieved relevancy of 97% for the top forecasted candidate disorder. Foresight can be easily trained and deployed locally as it only requires free-text data (as a minimum). As a generative model, it can simulate follow-on disorders, medications and interventions for as many steps as required. Foresight is a general-purpose model for biomedical concept modelling that can be used for real-world risk estimation, virtual trials and clinical research to study the progression of diseases, simulate interventions and counterfactuals, and for educational purposes.

SchNetPack is a versatile neural networks toolbox that addresses both the requirements of method development and application of atomistic machine learning. Version 2.0 comes with an improved data pipeline, modules for equivariant neural networks as well as a PyTorch implementation of molecular dynamics. An optional integration with PyTorch Lightning and the Hydra configuration framework powers a flexible command-line interface. This makes SchNetPack 2.0 easily extendable with custom code and ready for complex training task such as generation of 3d molecular structures.

We developed a simulator to quantify the effect of changes in environmental parameters on plant growth in precision farming. Our approach combines the processing of plant images with deep convolutional neural networks (CNN), growth curve modeling, and machine learning. As a result, our system is able to predict growth rates based on environmental variables, which opens the door for the development of versatile reinforcement learning agents.

Artificial Intelligence (AI) and its data-centric branch of machine learning (ML) have greatly evolved over the last few decades. However, as AI is used increasingly in real world use cases, the importance of the interpretability of and accessibility to AI systems have become major research areas. The lack of interpretability of ML based systems is a major hindrance to widespread adoption of these powerful algorithms. This is due to many reasons including ethical and regulatory concerns, which have resulted in poorer adoption of ML in some areas. The recent past has seen a surge in research on interpretable ML. Generally, designing a ML system requires good domain understanding combined with expert knowledge. New techniques are emerging to improve ML accessibility through automated model design. This paper provides a review of the work done to improve interpretability and accessibility of machine learning in the context of global problems while also being relevant to developing countries. We review work under multiple levels of interpretability including scientific and mathematical interpretation, statistical interpretation and partial semantic interpretation. This review includes applications in three areas, namely food processing, agriculture and health.

Multi-agent artificial intelligence research promises a path to develop intelligent technologies that are more human-like and more human-compatible than those produced by "solipsistic" approaches, which do not consider interactions between agents. Melting Pot is a research tool developed to facilitate work on multi-agent artificial intelligence, and provides an evaluation protocol that measures generalization to novel social partners in a set of canonical test scenarios. Each scenario pairs a physical environment (a "substrate") with a reference set of co-players (a "background population"), to create a social situation with substantial interdependence between the individuals involved. For instance, some scenarios were inspired by institutional-economics-based accounts of natural resource management and public-good-provision dilemmas. Others were inspired by considerations from evolutionary biology, game theory, and artificial life. Melting Pot aims to cover a maximally diverse set of interdependencies and incentives. It includes the commonly-studied extreme cases of perfectly-competitive (zero-sum) motivations and perfectly-cooperative (shared-reward) motivations, but does not stop with them. As in real-life, a clear majority of scenarios in Melting Pot have mixed incentives. They are neither purely competitive nor purely cooperative and thus demand successful agents be able to navigate the resulting ambiguity. Here we describe Melting Pot 2.0, which revises and expands on Melting Pot. We also introduce support for scenarios with asymmetric roles, and explain how to integrate them into the evaluation protocol. This report also contains: (1) details of all substrates and scenarios; (2) a complete description of all baseline algorithms and results. Our intention is for it to serve as a reference for researchers using Melting Pot 2.0.

Artificial intelligence methods including deep neural networks (DNN) can provide rapid molecular classification of tumors from routine histology with accuracy that matches or exceeds human pathologists. Discerning how neural networks make their predictions remains a significant challenge, but explainability tools help provide insights into what models have learned when corresponding histologic features are poorly defined. Here, we present a method for improving explainability of DNN models using synthetic histology generated by a conditional generative adversarial network (cGAN). We show that cGANs generate high-quality synthetic histology images that can be leveraged for explaining DNN models trained to classify molecularly-subtyped tumors, exposing histologic features associated with molecular state. Fine-tuning synthetic histology through class and layer blending illustrates nuanced morphologic differences between tumor subtypes. Finally, we demonstrate the use of synthetic histology for augmenting pathologist-in-training education, showing that these intuitive visualizations can reinforce and improve understanding of histologic manifestations of tumor biology.

Inverse kinematics of many common types of robot manipulators may be decomposed into canonical subproblems. This paper presents new solution methods to six subproblems using a linear algebra approach. The first three subproblems, called the Paden-Kahan subproblems, are Subproblem 1: angle between a vector on the edge of a cone and a point, Subproblem 2: intersections between two cones, and Subproblem 3: intersections between a cone and a sphere. The other three subproblems, which have not been extensively covered in the literature, are Subproblem 4: intersections between a cone and a plane, Subproblem 5: intersections among three cones, and Subproblem 6: intersections in a system of four cones. We present algebraic solutions and geometric interpretations for each subproblem and provide computational performance comparisons. Our approach also finds the least-squares solutions for Subproblems 1-4 when the exact solution does not exist. We show that almost all 6-dof all revolute (6R) robots with known closed-form solutions may be solved using the subproblem decomposition method. For a general 6R robot, subproblem decomposition reduces finding all solutions to a search on a circle or a 2D torus. The software code is available on a publicly accessible repository.

Planning is an extraordinary ability in which the brain imagines and then enacts evaluated possible futures. Using traditional planning models, computer scientists have attempted to replicate this capacity with some level of success but ultimately face a reoccurring limitation: as the plan grows in steps, the number of different possible futures makes it intractable to determine the right sequence of actions to reach a goal state. Based on prior theoretical work on how the ecology of an animal governs the value of spatial planning, we developed a more efficient biologically-inspired planning algorithm, TLPPO. This algorithm allows us to achieve mouselevel predator evasion performance with orders of magnitude less computation than a widespread algorithm for planning in the situations of partial observability that typify predator-prey interactions. We compared the performance of a real-time agent using TLPPO against the performance of live mice, all tasked with evading a robot predator. We anticipate these results will be helpful to planning algorithm users and developers, as well as to areas of neuroscience where robot-animal interaction can provide a useful approach to studying the basis of complex behaviors.