Deep learning models that leverage large datasets are often the state of the art for modelling molecular properties. When the datasets are smaller (< 2000 molecules), it is not clear that deep learning approaches are the right modelling tool. In this work we perform an extensive study of the calibration and generalizability of probabilistic machine learning models on small chemical datasets. Using different molecular representations and models, we analyse the quality of their predictions and uncertainties in a variety of tasks (binary, regression) and datasets. We also introduce two simulated experiments that evaluate their performance: (1) Bayesian optimization guided molecular design, (2) inference on out-of-distribution data via ablated cluster splits. We offer practical insights into model and feature choice for modelling small chemical datasets, a common scenario in new chemical experiments. We have packaged our analysis into the DIONYSUS repository, which is open sourced to aid in reproducibility and extension to new datasets.

Moving agents perceive streams of information, typically a mix of RGB images, depth and inertial measurements. Probabilistic generative models [1] are a principled way to formalise the synthesis of this data, and from these models inference can be derived through Bayes' rule. We focus on exactly such inference and target the agent states and the scene map, a problem known as simultaneous localisation and mapping (SLAM). We treat it as a posterior approximation for a given state-space model, such that the combination is useful for model-based control: the posterior inference serves as a state estimator and the predictive state-space model as a simulator with which to plan ahead [2]. To pave the way towards decision making, we believe an inference method should have: a compatible predictive model for both RGB-D images and 6-DoF dynamics; principled state and map uncertainty; real-time performance on commodity hardware; state-of-the-art localisation accuracy. We motivate these requirements further in appendix J. Prominent methods like LSD-SLAM [3], ORB-SLAM [4], DSO [5] have propelled visual SLAM forward, with heavy focus on large-scale localisation. The core of modern large-scale SLAM is maximum a-posteriori (MAP) smoothing in a probabilistic factor graph [6, 7]. At present this demands sparsity assumptions for computational feasibility, which obstructs the tight integration of dense maps and rendering.

We develop a simple framework to learn bio-inspired foraging policies using human data. We conduct an experiment where humans are virtually immersed in an open field foraging environment and are trained to collect the highest amount of rewards. A Markov Decision Process (MDP) framework is introduced to model the human decision dynamics. Then, Imitation Learning (IL) based on maximum likelihood estimation is used to train Neural Networks (NN) that map human decisions to observed states. The results show that passive imitation substantially underperforms humans. We further refine the human-inspired policies via Reinforcement Learning (RL) using the on-policy Proximal Policy Optimization (PPO) algorithm which shows better stability than other algorithms and can steadily improve the policies pretrained with IL. We show that the combination of IL and RL can match human results and that good performance strongly depends on combining the allocentric information with an egocentric representation of the environment.

This work addresses the problem of sharing partial information within social learning strategies. In traditional social learning, agents solve a distributed multiple hypothesis testing problem by performing two operations at each instant: first, agents incorporate information from private observations to form their beliefs over a set of hypotheses; second, agents combine the entirety of their beliefs locally among neighbors. Within a sufficiently informative environment and as long as the connectivity of the network allows information to diffuse across agents, these algorithms enable agents to learn the true hypothesis. Instead of sharing the entirety of their beliefs, this work considers the case in which agents will only share their beliefs regarding one hypothesis of interest, with the purpose of evaluating its validity, and draws conditions under which this policy does not affect truth learning. We propose two approaches for sharing partial information, depending on whether agents behave in a self-aware manner or not. The results show how different learning regimes arise, depending on the approach employed and on the inherent characteristics of the inference problem. Furthermore, the analysis interestingly points to the possibility of deceiving the network, as long as the evaluated hypothesis of interest is close enough to the truth.

This paper presents a surrogate modelling technique based on domain partitioning for Bayesian parameter inference of highly nonlinear engineering models. In order to alleviate the computational burden typically involved in Bayesian inference applications, a multielement Polynomial Chaos Expansion based Kriging metamodel is proposed. The developed surrogate model combines in a piecewise function an array of local Polynomial Chaos based Kriging metamodels constructed on a finite set of non-overlapping subdomains of the stochastic input space. Therewith, the presence of non-smoothness in the response of the forward model (e.g.~ nonlinearities and sparseness) can be reproduced by the proposed metamodel with minimum computational costs owing to its local adaptation capabilities. The model parameter inference is conducted through a Markov chain Monte Carlo approach comprising adaptive exploration and delayed rejection. The efficiency and accuracy of the proposed approach are validated through two case studies, including an analytical benchmark and a numerical case study. The latter relates the partial differential equation governing the hydrogen diffusion phenomenon of metallic materials in Thermal Desorption Spectroscopy tests.

For policymakers wishing to make evidence-based decisions, one of the challenges is how to combine the relevant information and evidence in a coherent and defensible manner in order to formulate and evaluate candidate policies. Policymakers often need to rely on experts with disparate fields of expertise when making policy choices in complex, multi-faceted, dynamic environments such as those dealing with ecosystem services. The pressures affecting the survival and pollination capabilities of honey bees (Apis mellifera), wild bees and other pollinators is well-documented, but incomplete. In order to estimate the potential effectiveness of various candidate policies to support pollination services, there is an urgent need to quantify the effect of various combinations of variables on the pollination ecosystem service, utilising available information, models and expert judgement. In this paper, we present a new application of the integrating decision support system methodology for combining inputs from multiple panels of experts to evaluate policies to support an abundant pollinator population.

Strategic test allocation plays a major role in the control of both emerging and existing pandemics (e.g., COVID-19, HIV). Widespread testing supports effective epidemic control by (1) reducing transmission via identifying cases, and (2) tracking outbreak dynamics to inform targeted interventions. However, infectious disease surveillance presents unique statistical challenges. For instance, the true outcome of interest - one's positive infectious status, is often a latent variable. In addition, presence of both network and temporal dependence reduces the data to a single observation. As testing entire populations regularly is neither efficient nor feasible, standard approaches to testing recommend simple rule-based testing strategies (e.g., symptom based, contact tracing), without taking into account individual risk. In this work, we study an adaptive sequential design involving n individuals over a period of {\tau} time-steps, which allows for unspecified dependence among individuals and across time. Our causal target parameter is the mean latent outcome we would have obtained after one time-step, if, starting at time t given the observed past, we had carried out a stochastic intervention that maximizes the outcome under a resource constraint. We propose an Online Super Learner for adaptive sequential surveillance that learns the optimal choice of tests strategies over time while adapting to the current state of the outbreak. Relying on a series of working models, the proposed method learns across samples, through time, or both: based on the underlying (unknown) structure in the data. We present an identification result for the latent outcome in terms of the observed data, and demonstrate the superior performance of the proposed strategy in a simulation modeling a residential university environment during the COVID-19 pandemic.

Two of the main principles underlying the life cycle of an artificial intelligence (AI) module in communication networks are adaptation and monitoring. Adaptation refers to the need to adjust the operation of an AI module depending on the current conditions; while monitoring requires measures of the reliability of an AI module's decisions. Classical frequentist learning methods for the design of AI modules fall short on both counts of adaptation and monitoring, catering to one-off training and providing overconfident decisions. This paper proposes a solution to address both challenges by integrating meta-learning with Bayesian learning. As a specific use case, the problems of demodulation and equalization over a fading channel based on the availability of few pilots are studied. Meta-learning processes pilot information from multiple frames in order to extract useful shared properties of effective demodulators across frames. The resulting trained demodulators are demonstrated, via experiments, to offer better calibrated soft decisions, at the computational cost of running an ensemble of networks at run time. The capacity to quantify uncertainty in the model parameter space is further leveraged by extending Bayesian meta-learning to an active setting. In it, the designer can select in a sequential fashion channel conditions under which to generate data for meta-learning from a channel simulator. Bayesian active meta-learning is seen in experiments to significantly reduce the number of frames required to obtain efficient adaptation procedure for new frames.

With the increased use of machine learning systems for decision making, questions about the fairness properties of such systems start to take center stage. Most existing work on algorithmic fairness assume complete observation of features at prediction time, as is the case for popular notions like statistical parity and equal opportunity. However, this is not sufficient for models that can make predictions with partial observation as we could miss patterns of bias and incorrectly certify a model to be fair. To address this, a recently introduced notion of fairness asks whether the model exhibits any discrimination pattern, in which an individual characterized by (partial) feature observations, receives vastly different decisions merely by disclosing one or more sensitive attributes such as gender and race. By explicitly accounting for partial observations, this provides a much more fine-grained notion of fairness. In this paper, we propose an algorithm to search for discrimination patterns in a general class of probabilistic models, namely probabilistic circuits. Previously, such algorithms were limited to naive Bayes classifiers which make strong independence assumptions; by contrast, probabilistic circuits provide a unifying framework for a wide range of tractable probabilistic models and can even be compiled from certain classes of Bayesian networks and probabilistic programs, making our method much more broadly applicable. Furthermore, for an unfair model, it may be useful to quickly find discrimination patterns and distill them for better interpretability. As such, we also propose a sampling-based approach to more efficiently mine discrimination patterns, and introduce new classes of patterns such as minimal, maximal, and Pareto optimal patterns that can effectively summarize exponentially many discrimination patterns

This work studies networked agents cooperating to track a dynamical state of nature under partial information. The proposed algorithm is a distributed Bayesian filtering algorithm for finite-state hidden Markov models (HMMs). It can be used for sequential state estimation tasks, as well as for modeling opinion formation over social networks under dynamic environments. We show that the disagreement with the optimal centralized solution is asymptotically bounded for the class of geometrically ergodic state transition models, which includes rapidly changing models. We also derive recursions for calculating the probability of error and establish convergence under Gaussian observation models. Simulations are provided to illustrate the theory and to compare against alternative approaches.