Tabular data plays a crucial role in various domains but often suffers from missing values, thereby curtailing its potential utility. Traditional imputation techniques frequently yield suboptimal results and impose substantial computational burdens, leading to inaccuracies in subsequent modeling tasks. To address these challenges, we propose DiffImpute, a novel Denoising Diffusion Probabilistic Model (DDPM). Specifically, DiffImpute is trained on complete tabular datasets, ensuring that it can produce credible imputations for missing entries without undermining the authenticity of the existing data. Innovatively, it can be applied to various settings of Missing Completely At Random (MCAR) and Missing At Random (MAR). To effectively handle the tabular features in DDPM, we tailor four tabular denoising networks, spanning MLP, ResNet, Transformer, and U-Net. We also propose Harmonization to enhance coherence between observed and imputed data by infusing the data back and denoising them multiple times during the sampling stage. To enable efficient inference while maintaining imputation performance, we propose a refined non-Markovian sampling process that works along with Harmonization. Empirical evaluations on seven diverse datasets underscore the prowess of DiffImpute. Specifically, when paired with the Transformer as the denoising network, it consistently outperforms its competitors, boasting an average ranking of 1.7 and the most minimal standard deviation. In contrast, the next best method lags with a ranking of 2.8 and a standard deviation of 0.9. The code is available at https://github.com/Dendiiiii/DiffImpute.

The conformational landscape of proteins is crucial to understanding their functionality in complex biological processes. Traditional physics-based computational methods, such as molecular dynamics (MD) simulations, suffer from rare event sampling and long equilibration time problems, hindering their applications in general protein systems. Recently, deep generative modeling techniques, especially diffusion models, have been employed to generate novel protein conformations. However, existing score-based diffusion methods cannot properly incorporate important physical prior knowledge to guide the generation process, causing large deviations in the sampled protein conformations from the equilibrium distribution. In this paper, to overcome these limitations, we propose a force-guided SE(3) diffusion model, ConfDiff, for protein conformation generation. By incorporating a force-guided network with a mixture of data-based score models, ConfDiff can can generate protein conformations with rich diversity while preserving high fidelity. Experiments on a variety of protein conformation prediction tasks, including 12 fast-folding proteins and the Bovine Pancreatic Trypsin Inhibitor (BPTI), demonstrate that our method surpasses the state-of-the-art method.

Given an intractable distribution $p$, the problem of variational inference (VI) is to compute the best approximation $q$ from some more tractable family $\mathcal{Q}$. Most commonly the approximation is found by minimizing a Kullback-Leibler (KL) divergence. However, there exist other valid choices of divergences, and when $\mathcal{Q}$ does not contain~$p$, each divergence champions a different solution. We analyze how the choice of divergence affects the outcome of VI when a Gaussian with a dense covariance matrix is approximated by a Gaussian with a diagonal covariance matrix. In this setting we show that different divergences can be \textit{ordered} by the amount that their variational approximations misestimate various measures of uncertainty, such as the variance, precision, and entropy. We also derive an impossibility theorem showing that no two of these measures can be simultaneously matched by a factorized approximation; hence, the choice of divergence informs which measure, if any, is correctly estimated. Our analysis covers the KL divergence, the R\'enyi divergences, and a score-based divergence that compares $\nabla\log p$ and $\nabla\log q$. We empirically evaluate whether these orderings hold when VI is used to approximate non-Gaussian distributions.

Modal analysis has become an essential tool to understand the coherent structure of complex flows. The classical modal analysis methods, such as dynamic mode decomposition (DMD) and spectral proper orthogonal decomposition (SPOD), rely on a sufficient amount of data that is regularly sampled in time. However, often one needs to deal with sparse temporally irregular data, e.g., due to experimental measurements and simulation algorithm. To overcome the limitations of data scarcity and irregular sampling, we propose a novel modal analysis technique using multi-variate Gaussian process regression (MVGPR). We first establish the connection between MVGPR and the existing modal analysis techniques, DMD and SPOD, from a linear system identification perspective. Next, leveraging this connection, we develop a MVGPR-based modal analysis technique that addresses the aforementioned limitations. The capability of MVGPR is endowed by its judiciously designed kernel structure for correlation function, that is derived from the assumed linear dynamics. Subsequently, the proposed MVGPR method is benchmarked against DMD and SPOD on a range of examples, from academic and synthesized data to unsteady airfoil aerodynamics. The results demonstrate MVGPR as a promising alternative to classical modal analysis methods, especially in the scenario of scarce and temporally irregular data.

PCs are a class of tractable models that allow efficient computations (such as conditional and marginal probabilities) while achieving state-of-the-art performance in some domains. The proposed approach takes both a PC and constraints as inputs, and outputs a new PC that satisfies the constraints. This is done efficiently via convex optimization without the need to retrain the entire model. Empirical evaluations indicate that the combination of constraints and PCs can have multiple use cases, including the improvement of model performance under scarce or incomplete data, as well as the enforcement of machine learning fairness measures into the model without compromising model fitness. We believe that these ideas will open possibilities for multiple other applications involving the combination of logics and deep probabilistic models.

Efficiently learning equilibria with large state and action spaces in general-sum Markov games while overcoming the curse of multi-agency is a challenging problem. Recent works have attempted to solve this problem by employing independent linear function classes to approximate the marginal $Q$-value for each agent. However, existing sample complexity bounds under such a framework have a suboptimal dependency on the desired accuracy $\varepsilon$ or the action space. In this work, we introduce a new algorithm, Lin-Confident-FTRL, for learning coarse correlated equilibria (CCE) with local access to the simulator, i.e., one can interact with the underlying environment on the visited states. Up to a logarithmic dependence on the size of the state space, Lin-Confident-FTRL learns $\epsilon$-CCE with a provable optimal accuracy bound $O(\epsilon^{-2})$ and gets rids of the linear dependency on the action space, while scaling polynomially with relevant problem parameters (such as the number of agents and time horizon). Moreover, our analysis of Linear-Confident-FTRL generalizes the virtual policy iteration technique in the single-agent local planning literature, which yields a new computationally efficient algorithm with a tighter sample complexity bound when assuming random access to the simulator.

Intelligent tutoring systems optimize the selection and timing of learning materials to enhance understanding and long-term retention. This requires estimates of both the learner's progress (''knowledge tracing''; KT), and the prerequisite structure of the learning domain (''knowledge mapping''). While recent deep learning models achieve high KT accuracy, they do so at the expense of the interpretability of psychologically-inspired models. In this work, we present a solution to this trade-off. PSI-KT is a hierarchical generative approach that explicitly models how both individual cognitive traits and the prerequisite structure of knowledge influence learning dynamics, thus achieving interpretability by design. Moreover, by using scalable Bayesian inference, PSI-KT targets the real-world need for efficient personalization even with a growing body of learners and learning histories. Evaluated on three datasets from online learning platforms, PSI-KT achieves superior multi-step predictive accuracy and scalable inference in continual-learning settings, all while providing interpretable representations of learner-specific traits and the prerequisite structure of knowledge that causally supports learning. In sum, predictive, scalable and interpretable knowledge tracing with solid knowledge mapping lays a key foundation for effective personalized learning to make education accessible to a broad, global audience.

Rankings are a type of preference elicitation that arise in experiments where assessors arrange items, for example, in decreasing order of utility. Orderings of n items labelled {1,...,n} denoted are permutations that reflect strict preferences. For a number of reasons, strict preferences can be unrealistic assumptions for real data. For example, when items share common traits it may be reasonable to attribute them equal ranks. Also, there can be different importance attributions to decisions that form the ranking. In a situation with, for example, a large number of items, an assessor may wish to rank at top a certain number items; to rank other items at the bottom and to express indifference to all others. In addition, when aggregating opinions, a judging body might be decisive about some parts of the rank but ambiguous for others. In this paper we extend the well-known Mallows (Mallows, 1957) model (MM) to accommodate item indifference, a phenomenon that can be in place for a variety of reasons, such as those above mentioned.The underlying grouping of similar items motivates the proposed Clustered Mallows Model (CMM). The CMM can be interpreted as a Mallows distribution for tied ranks where ties are learned from the data. The CMM provides the flexibility to combine strict and indifferent relations, achieving a simpler and robust representation of rank collections in the form of ordered clusters. Bayesian inference for the CMM is in the class of doubly-intractable problems since the model's normalisation constant is not available in closed form. We overcome this challenge by sampling from the posterior with a version of the exchange algorithm \citep{murray2006}. Real data analysis of food preferences and results of Formula 1 races are presented, illustrating the CMM in practical situations.

Prior parameter distributions provide an elegant way to represent prior expert and world knowledge for informed learning. Previous work has shown that using such informative priors to regularize probabilistic deep learning (DL) models increases their performance and data-efficiency. However, commonly used sampling-based approximations for probabilistic DL models can be computationally expensive, requiring multiple inference passes and longer training times. Promising alternatives are compute-efficient last layer kernel approximations like spectral normalized Gaussian processes (SNGPs). We propose a novel regularization-based continual learning method for SNGPs, which enables the use of informative priors that represent prior knowledge learned from previous tasks. Our proposal builds upon well-established methods and requires no rehearsal memory or parameter expansion. We apply our informed SNGP model to the trajectory prediction problem in autonomous driving by integrating prior drivability knowledge. On two public datasets, we investigate its performance under diminishing training data and across locations, and thereby demonstrate an increase in data-efficiency and robustness to location-transfers over non-informed and informed baselines.

This paper introduces a novel Choquet distance using fuzzy rough set based measures. The proposed distance measure combines the attribute information received from fuzzy rough set theory with the flexibility of the Choquet integral. This approach is designed to adeptly capture non-linear relationships within the data, acknowledging the interplay of the conditional attributes towards the decision attribute and resulting in a more flexible and accurate distance. We explore its application in the context of machine learning, with a specific emphasis on distance-based classification approaches (e.g. k-nearest neighbours). The paper examines two fuzzy rough set based measures that are based on the positive region. Moreover, we explore two procedures for monotonizing the measures derived from fuzzy rough set theory, making them suitable for use with the Choquet integral, and investigate their differences.