Although AI has significant potential to transform society, there are serious concerns about its ability to behave and make decisions responsibly. Many ethical regulations, principles, and guidelines for responsible AI have been issued recently. However, these principles are high-level and difficult to put into practice. In the meantime much effort has been put into responsible AI from the algorithm perspective, but they are limited to a small subset of ethical principles amenable to mathematical analysis. Responsible AI issues go beyond data and algorithms and are often at the system-level crosscutting many system components and the entire software engineering lifecycle. Based on the result of a systematic literature review, this paper identifies one missing element as the system-level guidance - how to design the architecture of responsible AI systems. We present a summary of design patterns that can be embedded into the AI systems as product features to contribute to responsible-AI-by-design.

We investigate causal inference in the asymptotic regime as the number of variables approaches infinity using an information-theoretic framework. We define structural entropy of a causal model in terms of its description complexity measured by the logarithmic growth rate, measured in bits, of all directed acyclic graphs (DAGs), parameterized by the edge density d. Structural entropy yields non-intuitive predictions. If we randomly sample a DAG from the space of all models, in the range d = (0, 1/8), almost surely the model is a two-layer DAG! Semantic entropy quantifies the reduction in entropy where edges are removed by causal intervention. Semantic causal entropy is defined as the f-divergence between the observational distribution and the interventional distribution P', where a subset S of edges are intervened on to determine their causal influence. We compare the decomposability properties of semantic entropy for different choices of f-divergences, including KL-divergence, squared Hellinger distance, and total variation distance. We apply our framework to generalize a recently popular bipartite experimental design for studying causal inference on large datasets, where interventions are carried out on one set of variables (e.g., power plants, items in an online store), but outcomes are measured on a disjoint set of variables (residents near power plants, or shoppers). We generalize bipartite designs to k-partite designs, and describe an optimization framework for finding the optimal k-level DAG architecture for any value of d \in (0, 1/2). As edge density increases, a sequence of phase transitions occur over disjoint intervals of d, with deeper DAG architectures emerging for larger values of d. We also give a quantitative bound on the number of samples needed to reliably test for average causal influence for a k-partite design.

Wikidata is one of the most important sources of structured data on the web, built by a worldwide community of volunteers. As a secondary source, its contents must be backed by credible references; this is particularly important as Wikidata explicitly encourages editors to add claims for which there is no broad consensus, as long as they are corroborated by references. Nevertheless, despite this essential link between content and references, Wikidata's ability to systematically assess and assure the quality of its references remains limited. To this end, we carry out a mixed-methods study to determine the relevance, ease of access, and authoritativeness of Wikidata references, at scale and in different languages, using online crowdsourcing, descriptive statistics, and machine learning. Building on previous work of ours, we run a series of microtasks experiments to evaluate a large corpus of references, sampled from Wikidata triples with labels in several languages. We use a consolidated, curated version of the crowdsourced assessments to train several machine learning models to scale up the analysis to the whole of Wikidata. The findings help us ascertain the quality of references in Wikidata, and identify common challenges in defining and capturing the quality of user-generated multilingual structured data on the web. We also discuss ongoing editorial practices, which could encourage the use of higher-quality references in a more immediate way. All data and code used in the study are available on GitHub for feedback and further improvement and deployment by the research community.

Approximate methods, such as empirical force fields (FFs) [1-3], are an integral part of modern computational chemistry and materials science. While the application of first-principles methods, such as density functional theory (DFT), to even moderately sized molecular and material systems is computationally very expensive, approximate methods allow for simulations of large systems over long time scales. During the last decades, machine-learned potentials (MLPs) [4-33] have risen in popularity due to their ability to be as accurate as the respective first principles reference methods, the transferability to arbitrary-sized systems, and the capability of describing bond breaking and bond formation as opposed to empirical FFs [34]. Interpolating abilities of neural networks (NNs) [35] promoted their broad application in computational chemistry and materials science. NNs were initially applied to represent potential energy surfaces (PESs) of small atomistic systems [36, 37] and were later extended to high-dimensional systems [21].

Graph are a ubiquitous data representation, as they represent a flexible and compact representation. For instance, the 3D structure of RNA can be efficiently represented as 2.5D graphs, graphs whose nodes are nucleotides and edges represent chemical interactions. In this setting, we have biological evidence of the similarity between the edge types, as some chemical interactions are more similar than others. Machine learning on graphs have recently experienced a breakthrough with the introduction of Graph Neural Networks. This algorithm can be framed as a message passing algorithm between graph nodes over graph edges. These messages can depend on the edge type they are transmitted through, but no method currently constrains how a message is altered when the edge type changes. Motivated by the RNA use case, in this project we introduce a graph neural network layer which can leverage prior information about similarities between edges. We show that despite the theoretical appeal of including this similarity prior, the empirical performance is not enhanced on the tasks and datasets we include here.

Prompt severity assessment model of confirmed patients who were infected with infectious diseases could enable efficient diagnosis and alleviate the burden on the medical system. This paper provides the development processes of the severity assessment model using machine learning techniques and its application on SARS-CoV-2 patients. Here, we highlight that our model only requires basic patients' basic personal data, allowing for them to judge their own severity. We selected the boosting-based decision tree model as a classifier and interpreted mortality as a probability score after modeling. Specifically, hyperparameters that determine the structure of the tree model were tuned using the Bayesian optimization technique without any knowledge of medical information. As a result, we measured model performance and identified the variables affecting the severity through the model. Finally, we aim to establish a medical system that allows patients to check their own severity and informs them to visit the appropriate clinic center based on the past treatment details of other patients with similar severity.

Recently, we have seen a rapidly growing adoption of Deep Reinforcement Learning (DRL) technologies. Fully achieving the promise of these technologies in practice is, however, extremely difficult. Users have to invest tremendous efforts in building DRL agents, incorporating the agents into various external training environments, and tuning agent implementation/hyper-parameters so that they can reproduce state-of-the-art (SOTA) performance. In this paper, we propose RLzoo, a new DRL library that aims to make it easy to develop and reproduce DRL algorithms. RLzoo has both high-level APIs and low-level APIs, useful for constructing and customising DRL agents, respectively. It has an adaptive agent construction algorithm that can automatically integrate custom RLzoo agents into various external training environments. To help reproduce the results of SOTA algorithms, RLzoo provides rich reference DRL algorithm implementations and effective hyper-parameter settings. Extensive evaluation results show that RLzoo not only outperforms existing DRL libraries in its simplicity of API design; but also provides the largest number of reference DRL algorithm implementations.

After a surge in popularity of supervised Deep Learning, the desire to reduce the dependence on curated, labelled data sets and to leverage the vast quantities of unlabelled data available recently triggered renewed interest in unsupervised learning algorithms. Despite a significantly improved performance due to approaches such as the identification of disentangled latent representations, contrastive learning, and clustering optimisations, the performance of unsupervised machine learning still falls short of its hypothesised potential. Machine learning has previously taken inspiration from neuroscience and cognitive science with great success. However, this has mostly been based on adult learners with access to labels and a vast amount of prior knowledge. In order to push unsupervised machine learning forward, we argue that developmental science of infant cognition might hold the key to unlocking the next generation of unsupervised learning approaches. Conceptually, human infant learning is the closest biological parallel to artificial unsupervised learning, as infants too must learn useful representations from unlabelled data. In contrast to machine learning, these new representations are learned rapidly and from relatively few examples. Moreover, infants learn robust representations that can be used flexibly and efficiently in a number of different tasks and contexts. We identify five crucial factors enabling infants' quality and speed of learning, assess the extent to which these have already been exploited in machine learning, and propose how further adoption of these factors can give rise to previously unseen performance levels in unsupervised learning.