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Sampling from the $q$-state ferromagnetic Potts model is a fundamental question in statistical physics, probability theory, and theoretical computer science. On general graphs, this problem is computationally hard, and this hardness holds at arbitrarily low temperatures. At the same time, in recent years, there has been significant progress showing the existence of low-temperature sampling algorithms in various specific families of graphs. Our aim in this paper is to understand the minimal structural properties of general graphs that enable polynomial-time sampling from the $q$-state ferromagnetic Potts model at low temperatures. We study this problem from the perspective of the widely-used Swendsen--Wang dynamics and the closely related random-cluster dynamics. Our results demonstrate that the key graph property behind fast or slow convergence time for these dynamics is whether the independent edge-percolation on the graph admits a strongly supercritical phase. By this, we mean that at large $p<1$, it has a unique giant component of linear size, and the complement of that giant component is comprised of only small components. Specifically, we prove that such a condition implies fast mixing of the Swendsen--Wang and random-cluster dynamics on two general families of bounded-degree graphs: (a) graphs of at most stretched-exponential volume growth and (b) locally treelike graphs. In the other direction, we show that, even among graphs in those families, these Markov chains can converge exponentially slowly at arbitrarily low temperatures if the edge-percolation condition does not hold. In the process, we develop new tools for the analysis of non-local Markov chains, including a framework to bound the speed of disagreement propagation in the presence of long-range correlations, and an understanding of spatial mixing properties on trees with random boundary conditions.

A class of occupancy models for detection/non-detection data is proposed to relax the closure assumption of N$-$mixture models. We introduce a community parameter $c$, ranging from $0$ to $1$, which characterizes a certain portion of individuals being fixed across multiple visits. As a result, when $c$ equals $1$, the model reduces to the N$-$mixture model; this reduced model is shown to overestimate abundance when the closure assumption is not fully satisfied. Additionally, by including a zero-inflated component, the proposed model can bridge the standard occupancy model ($c=0$) and the zero-inflated N$-$mixture model ($c=1$). We then study the behavior of the estimators for the two extreme models as $c$ varies from $0$ to $1$. An interesting finding is that the zero-inflated N$-$mixture model can consistently estimate the zero-inflated probability (occupancy) as $c$ approaches $0$, but the bias can be positive, negative, or unbiased when $c>0$ depending on other parameters. We also demonstrate these results through simulation studies and data analysis.

Machine Learning (ML) models are widely employed to drive many modern data systems. While they are undeniably powerful tools, ML models often demonstrate imbalanced performance and unfair behaviors. The root of this problem often lies in the fact that different subpopulations commonly display divergent trends: as a learning algorithm tries to identify trends in the data, it naturally favors the trends of the majority groups, leading to a model that performs poorly and unfairly for minority populations. Our goal is to improve the fairness and trustworthiness of ML models by applying only non-invasive interventions, i.e., without altering the data or the learning algorithm. We use a simple but key insight: the divergence of trends between different populations, and, consecutively, between a learned model and minority populations, is analogous to data drift, which indicates the poor conformance between parts of the data and the trained model. We explore two strategies (model-splitting and reweighing) to resolve this drift, aiming to improve the overall conformance of models to the underlying data. Both our methods introduce novel ways to employ the recently-proposed data profiling primitive of Conformance Constraints. Our experimental evaluation over 7 real-world datasets shows that both DifFair and ConFair improve the fairness of ML models. We demonstrate scenarios where DifFair has an edge, though ConFair has the greatest practical impact and outperforms other baselines. Moreover, as a model-agnostic technique, ConFair stays robust when used against different models than the ones on which the weights have been learned, which is not the case for other state of the art.

Backpropagation has rapidly become the workhorse credit assignment algorithm for modern deep learning methods. Recently, modified forms of predictive coding (PC), an algorithm with origins in computational neuroscience, have been shown to result in approximately or exactly equal parameter updates to those under backpropagation. Due to this connection, it has been suggested that PC can act as an alternative to backpropagation with desirable properties that may facilitate implementation in neuromorphic systems. Here, we explore these claims using the different contemporary PC variants proposed in the literature. We obtain time complexity bounds for these PC variants which we show are lower-bounded by backpropagation. We also present key properties of these variants that have implications for neurobiological plausibility and their interpretations, particularly from the perspective of standard PC as a variational Bayes algorithm for latent probabilistic models. Our findings shed new light on the connection between the two learning frameworks and suggest that, in its current forms, PC may have more limited potential as a direct replacement of backpropagation than previously envisioned.

The brain is not only constrained by energy needed to fuel computation, but it is also constrained by energy needed to form memories. Experiments have shown that learning simple conditioning tasks already carries a significant metabolic cost. Yet, learning a task like MNIST to 95% accuracy appears to require at least 10^{8} synaptic updates. Therefore the brain has likely evolved to be able to learn using as little energy as possible. We explored the energy required for learning in feedforward neural networks. Based on a parsimonious energy model, we propose two plasticity restricting algorithms that save energy: 1) only modify synapses with large updates, and 2) restrict plasticity to subsets of synapses that form a path through the network. Combining these two methods leads to substantial energy savings while only incurring a small increase in learning time. In biology networks are often much larger than the task requires. In particular in that case, large savings can be achieved. Thus competitively restricting plasticity helps to save metabolic energy associated to synaptic plasticity. The results might lead to a better understanding of biological plasticity and a better match between artificial and biological learning. Moreover, the algorithms might also benefit hardware because in electronics memory storage is energetically costly as well.

Message Passing Neural Networks (MPNNs) are a widely used class of Graph Neural Networks (GNNs). The limited representational power of MPNNs inspires the study of provably powerful GNN architectures. However, knowing one model is more powerful than another gives little insight about what functions they can or cannot express. It is still unclear whether these models are able to approximate specific functions such as counting certain graph substructures, which is essential for applications in biology, chemistry and social network analysis. Motivated by this, we propose to study the counting power of Subgraph MPNNs, a recent and popular class of powerful GNN models that extract rooted subgraphs for each node, assign the root node a unique identifier and encode the root node's representation within its rooted subgraph. Specifically, we prove that Subgraph MPNNs fail to count more-than-4-cycles at node level, implying that node representations cannot correctly encode the surrounding substructures like ring systems with more than four atoms. To overcome this limitation, we propose I$^2$-GNNs to extend Subgraph MPNNs by assigning different identifiers for the root node and its neighbors in each subgraph. I$^2$-GNNs' discriminative power is shown to be strictly stronger than Subgraph MPNNs and partially stronger than the 3-WL test. More importantly, I$^2$-GNNs are proven capable of counting all 3, 4, 5 and 6-cycles, covering common substructures like benzene rings in organic chemistry, while still keeping linear complexity. To the best of our knowledge, it is the first linear-time GNN model that can count 6-cycles with theoretical guarantees. We validate its counting power in cycle counting tasks and demonstrate its competitive performance in molecular prediction benchmarks.

We develop flexible and nonparametric estimators of the average treatment effect (ATE) transported to a new population that offer potential efficiency gains by incorporating only a sufficient subset of effect modifiers that are differentially distributed between the source and target populations into the transport step. We develop both a one-step estimator when this sufficient subset of effect modifiers is known and a collaborative one-step estimator when it is unknown. We discuss when we would expect our estimators to be more efficient than those that assume all covariates may be relevant effect modifiers and the exceptions when we would expect worse efficiency. We use simulation to compare finite sample performance across our proposed estimators and existing estimators of the transported ATE, including in the presence of practical violations of the positivity assumption. Lastly, we apply our proposed estimators to a large-scale housing trial.

The numerical precision of density-functional-theory (DFT) calculations depends on a variety of computational parameters, one of the most critical being the basis-set size. The ultimate precision is reached with an infinitely large basis set, i.e., in the limit of a complete basis set (CBS). Our aim in this work is to find a machine-learning model that extrapolates finite basis-size calculations to the CBS limit. We start with a data set of 63 binary solids investigated with two all-electron DFT codes, exciting and FHI-aims, which employ very different types of basis sets. A quantile-random-forest model is used to estimate the total-energy correction with respect to a fully converged calculation as a function of the basis-set size. The random-forest model achieves a symmetric mean absolute percentage error of lower than 25% for both codes and outperforms previous approaches in the literature. Our approach also provides prediction intervals, which quantify the uncertainty of the models' predictions.

Bayesian clustering typically relies on mixture models, with each component interpreted as a different cluster. After defining a prior for the component parameters and weights, Markov chain Monte Carlo (MCMC) algorithms are commonly used to produce samples from the posterior distribution of the component labels. The data are then clustered by minimizing the expectation of a clustering loss function that favours similarity to the component labels. Unfortunately, although these approaches are routinely implemented, clustering results are highly sensitive to kernel misspecification. For example, if Gaussian kernels are used but the true density of data within a cluster is even slightly non-Gaussian, then clusters will be broken into multiple Gaussian components. To address this problem, we develop Fusing of Localized Densities (FOLD), a novel clustering method that melds components together using the posterior of the kernels. FOLD has a fully Bayesian decision theoretic justification, naturally leads to uncertainty quantification, can be easily implemented as an add-on to MCMC algorithms for mixtures, and favours a small number of distinct clusters. We provide theoretical support for FOLD including clustering optimality under kernel misspecification. In simulated experiments and real data, FOLD outperforms competitors by minimizing the number of clusters while inferring meaningful group structure.

This paper focuses on the expected difference in borrower's repayment when there is a change in the lender's credit decisions. Classical estimators overlook the confounding effects and hence the estimation error can be magnificent. As such, we propose another approach to construct the estimators such that the error can be greatly reduced. The proposed estimators are shown to be unbiased, consistent, and robust through a combination of theoretical analysis and numerical testing. Moreover, we compare the power of estimating the causal quantities between the classical estimators and the proposed estimators. The comparison is tested across a wide range of models, including linear regression models, tree-based models, and neural network-based models, under different simulated datasets that exhibit different levels of causality, different degrees of nonlinearity, and different distributional properties. Most importantly, we apply our approaches to a large observational dataset provided by a global technology firm that operates in both the e-commerce and the lending business. We find that the relative reduction of estimation error is strikingly substantial if the causal effects are accounted for correctly.