In this paper, we study offline Reinforcement Learning with Human Feedback (RLHF) where we aim to learn the human's underlying reward and the MDP's optimal policy from a set of trajectories induced by human choices. RLHF is challenging for multiple reasons: large state space but limited human feedback, the bounded rationality of human decisions, and the off-policy distribution shift. In this paper, we focus on the Dynamic Discrete Choice (DDC) model for modeling and understanding human choices. DCC, rooted in econometrics and decision theory, is widely used to model a human decision-making process with forward-looking and bounded rationality. We propose a \underline{D}ynamic-\underline{C}hoice-\underline{P}essimistic-\underline{P}olicy-\underline{O}ptimization (DCPPO) method. \ The method involves a three-stage process: The first step is to estimate the human behavior policy and the state-action value function via maximum likelihood estimation (MLE); the second step recovers the human reward function via minimizing Bellman mean squared error using the learned value functions; the third step is to plug in the learned reward and invoke pessimistic value iteration for finding a near-optimal policy. With only single-policy coverage (i.e., optimal policy) of the dataset, we prove that the suboptimality of DCPPO almost matches the classical pessimistic offline RL algorithm in terms of suboptimality's dependency on distribution shift and dimension. To the best of our knowledge, this paper presents the first theoretical guarantees for off-policy offline RLHF with dynamic discrete choice model.

The state-space models (SSMs) are widely utilized in the analysis of time-series data. SSMs rely on an explicit definition of the state and observation processes. Characterizing these processes is not always easy and becomes a modeling challenge when the dimension of observed data grows or the observed data distribution deviates from the normal distribution. Here, we propose a new formulation of SSM for high-dimensional observation processes. We call this solution the deep direct discriminative decoder (D4). The D4 brings deep neural networks' expressiveness and scalability to the SSM formulation letting us build a novel solution that efficiently estimates the underlying state processes through high-dimensional observation signal. We demonstrate the D4 solutions in simulated and real data such as Lorenz attractors, Langevin dynamics, random walk dynamics, and rat hippocampus spiking neural data and show that the D4 performs better than traditional SSMs and RNNs. The D4 can be applied to a broader class of time-series data where the connection between high-dimensional observation and the underlying latent process is hard to characterize.

Numerical association rule mining is a widely used variant of the association rule mining technique, and it has been extensively used in discovering patterns and relationships in numerical data. Initially, researchers and scientists integrated numerical attributes in association rule mining using various discretization approaches; however, over time, a plethora of alternative methods have emerged in this field. Unfortunately, the increase of alternative methods has resulted into a significant knowledge gap in understanding diverse techniques employed in numerical association rule mining -- this paper attempts to bridge this knowledge gap by conducting a comprehensive systematic literature review. We provide an in-depth study of diverse methods, algorithms, metrics, and datasets derived from 1,140 scholarly articles published from the inception of numerical association rule mining in the year 1996 to 2022. In compliance with the inclusion, exclusion, and quality evaluation criteria, 68 papers were chosen to be extensively evaluated. To the best of our knowledge, this systematic literature review is the first of its kind to provide an exhaustive analysis of the current literature and previous surveys on numerical association rule mining. The paper discusses important research issues, the current status, and future possibilities of numerical association rule mining. On the basis of this systematic review, the article also presents a novel discretization measure that contributes by providing a partitioning of numerical data that meets well human perception of partitions.

The ability to design novel proteins with higher fitness on a given task would be revolutionary for many fields of medicine. However, brute-force search through the combinatorially large space of sequences is infeasible. Prior methods constrain search to a small mutational radius from a reference sequence, but such heuristics drastically limit the design space. Our work seeks to remove the restriction on mutational distance while enabling efficient exploration. We propose Gibbs sampling with Graph-based Smoothing (GGS) which iteratively applies Gibbs with gradients to propose advantageous mutations using graph-based smoothing to remove noisy gradients that lead to false positives. Our method is state-of-the-art in discovering high-fitness proteins with up to 8 mutations from the training set. We study the GFP and AAV design problems, ablations, and baselines to elucidate the results.

Recent advances in deep learning have shown that uncertainty estimation is becoming increasingly important in applications such as medical imaging, natural language processing, and autonomous systems. However, accurately quantifying uncertainty remains a challenging problem, especially in regression tasks where the output space is continuous. Deep learning approaches that allow uncertainty estimation for regression problems often converge slowly and yield poorly calibrated uncertainty estimates that can not be effectively used for quantification. Recently proposed post hoc calibration techniques are seldom applicable to regression problems and often add overhead to an already slow model training phase. This work presents a fast calibrated uncertainty estimation method for regression tasks called Likelihood Annealing, that consistently improves the convergence of deep regression models and yields calibrated uncertainty without any post hoc calibration phase. Unlike previous methods for calibrated uncertainty in regression that focus only on low-dimensional regression problems, our method works well on a broad spectrum of regression problems, including high-dimensional regression. Our empirical analysis shows that our approach is generalizable to various network architectures, including multilayer perceptrons, 1D/2D convolutional networks, and graph neural networks, on five vastly diverse tasks, i.e., chaotic particle trajectory denoising, physical property prediction of molecules using 3D atomistic representation, natural image super-resolution, and medical image translation using MRI.

Metamaterials are artificial materials designed to exhibit effective material parameters that go beyond those found in nature. Composed of unit cells with rich designability that are assembled into multiscale systems, they hold great promise for realizing next-generation devices with exceptional, often exotic, functionalities. However, the vast design space and intricate structure-property relationships pose significant challenges in their design. A compelling paradigm that could bring the full potential of metamaterials to fruition is emerging: data-driven design. In this review, we provide a holistic overview of this rapidly evolving field, emphasizing the general methodology instead of specific domains and deployment contexts. We organize existing research into data-driven modules, encompassing data acquisition, machine learning-based unit cell design, and data-driven multiscale optimization. We further categorize the approaches within each module based on shared principles, analyze and compare strengths and applicability, explore connections between different modules, and identify open research questions and opportunities.

In covariance matrix estimation, one of the challenges lies in finding a suitable model and an efficient estimation method. Two commonly used modelling approaches in the literature involve imposing linear restrictions on the covariance matrix or its inverse. Another approach considers linear restrictions on the matrix logarithm of the covariance matrix. In this paper, we present a general framework for linear restrictions on different transformations of the covariance matrix, including the mentioned examples. Our proposed estimation method solves a convex problem and yields an M-estimator, allowing for relatively straightforward asymptotic and finite sample analysis. After developing the general theory, we focus on modelling correlation matrices and on sparsity. Our geometric insights allow to extend various recent results in covariance matrix modelling. This includes providing unrestricted parametrizations of the space of correlation matrices, which is alternative to a recent result utilizing the matrix logarithm.

The diffusion model has shown remarkable performance in modeling data distributions and synthesizing data. However, the vanilla diffusion model requires complete or fully observed data for training. Incomplete data is a common issue in various real-world applications, including healthcare and finance, particularly when dealing with tabular datasets. This work presents a unified and principled diffusion-based framework for learning from data with missing values under various missing mechanisms. We first observe that the widely adopted "impute-then-generate" pipeline may lead to a biased learning objective. Then we propose to mask the regression loss of Denoising Score Matching in the training phase. We prove the proposed method is consistent in learning the score of data distributions, and the proposed training objective serves as an upper bound for the negative likelihood in certain cases. The proposed framework is evaluated on multiple tabular datasets using realistic and efficacious metrics and is demonstrated to outperform state-of-the-art diffusion model on tabular data with "impute-then-generate" pipeline by a large margin.

In this paper, we introduce a novel causal structure learning algorithm called Endogenous and Exogenous Markov Blankets Intersection (EEMBI), which combines the properties of Bayesian networks and Structural Causal Models (SCM). Exogenous variables are special variables that are applied in SCM. We find that exogenous variables have some special characteristics and these characteristics are still useful under the property of the Bayesian network. EEMBI intersects the Markov blankets of exogenous variables and Markov blankets of endogenous variables, i.e. the original variables, to remove the irrelevant connections and find the true causal structure theoretically. Furthermore, we propose an extended version of EEMBI, namely EEMBI-PC, which integrates the last step of the PC algorithm into EEMBI. This modification enhances the algorithm's performance by leveraging the strengths of both approaches. Plenty of experiments are provided to prove that EEMBI and EEMBI-PC have state-of-the-art performance on both discrete and continuous datasets.

Image diffusion has recently shown remarkable performance in image synthesis and implicitly as an image prior. Such a prior has been used with conditioning to solve the inpainting problem, but only supporting binary user-based conditioning. We derive a fuzzy-conditioned diffusion, where implicit diffusion priors can be exploited with controllable strength. Our fuzzy conditioning can be applied pixel-wise, enabling the modification of different image components to varying degrees. Additionally, we propose an application to facial image correction, where we combine our fuzzy-conditioned diffusion with diffusion-derived attention maps. Our map estimates the degree of anomaly, and we obtain it by projecting on the diffusion space. We show how our approach also leads to interpretable and autonomous facial image correction.