Parameter estimation is a fundamental challenge in machine learning, crucial for tasks such as neural network weight fitting and Bayesian inference. This paper focuses on the complexity of estimating translation $\boldsymbol{\mu} \in \mathbb{R}^l$ and shrinkage $\sigma \in \mathbb{R}_{++}$ parameters for a distribution of the form $\frac{1}{\sigma^l} f_0 \left( \frac{\boldsymbol{x} - \boldsymbol{\mu}}{\sigma} \right)$, where $f_0$ is a known density in $\mathbb{R}^l$ given $n$ samples. We highlight that while the problem is NP-hard for Maximum Likelihood Estimation (MLE), it is possible to obtain $\varepsilon$-approximations for arbitrary $\varepsilon > 0$ within $\text{poly} \left( \frac{1}{\varepsilon} \right)$ time using the Wasserstein distance.

Numerous studies have compared machine learning (ML) and discrete choice models (DCMs) in predicting travel demand. However, these studies often lack generalizability as they compare models deterministically without considering contextual variations. To address this limitation, our study develops an empirical benchmark by designing a tournament model, thus efficiently summarizing a large number of experiments, quantifying the randomness in model comparisons, and using formal statistical tests to differentiate between the model and contextual effects. This benchmark study compares two large-scale data sources: a database compiled from literature review summarizing 136 experiments from 35 studies, and our own experiment data, encompassing a total of 6,970 experiments from 105 models and 12 model families. This benchmark study yields two key findings. Firstly, many ML models, particularly the ensemble methods and deep learning, statistically outperform the DCM family (i.e., multinomial, nested, and mixed logit models). However, this study also highlights the crucial role of the contextual factors (i.e., data sources, inputs and choice categories), which can explain models' predictive performance more effectively than the differences in model types alone. Model performance varies significantly with data sources, improving with larger sample sizes and lower dimensional alternative sets. After controlling all the model and contextual factors, significant randomness still remains, implying inherent uncertainty in such model comparisons. Overall, we suggest that future researchers shift more focus from context-specific model comparisons towards examining model transferability across contexts and characterizing the inherent uncertainty in ML, thus creating more robust and generalizable next-generation travel demand models.

Finite mixtures are a broad class of models useful in scenarios where observed data is generated by multiple distinct processes but without explicit information about the responsible process for each data point. Estimating Bayesian mixture models is computationally challenging due to issues such as high-dimensional posterior inference and label switching. Furthermore, traditional methods such as MCMC are applicable only if the likelihoods for each mixture component are analytically tractable. Amortized Bayesian Inference (ABI) is a simulation-based framework for estimating Bayesian models using generative neural networks. This allows the fitting of models without explicit likelihoods, and provides fast inference. ABI is therefore an attractive framework for estimating mixture models. This paper introduces a novel extension of ABI tailored to mixture models. We factorize the posterior into a distribution of the parameters and a distribution of (categorical) mixture indicators, which allows us to use a combination of generative neural networks for parameter inference, and classification networks for mixture membership identification. The proposed framework accommodates both independent and dependent mixture models, enabling filtering and smoothing. We validate and demonstrate our approach through synthetic and real-world datasets.

The covariance matrix is a foundation in numerous statistical and machine-learning applications such as Principle Component Analysis, Correlation Heatmap, etc. However, missing values within datasets present a formidable obstacle to accurately estimating this matrix. While imputation methods offer one avenue for addressing this challenge, they often entail a trade-off between computational efficiency and estimation accuracy. Consequently, attention has shifted towards direct parameter estimation, given its precision and reduced computational burden. In this paper, we propose Direct Parameter Estimation for Randomly Missing Data with Categorical Features (DPERC), an efficient approach for direct parameter estimation tailored to mixed data that contains missing values within continuous features. Our method is motivated by leveraging information from categorical features, which can significantly enhance covariance matrix estimation for continuous features. Our approach effectively harnesses the information embedded within mixed data structures. Through comprehensive evaluations of diverse datasets, we demonstrate the competitive performance of DPERC compared to various contemporary techniques. In addition, we also show by experiments that DPERC is a valuable tool for visualizing the correlation heatmap.

A Bayesian coreset is a small, weighted subset of data that replaces the full dataset during Bayesian inference, with the goal of reducing computational cost. Although past work has shown empirically that there often exists a coreset with low inferential error, efficiently constructing such a coreset remains a challenge. Current methods tend to be slow, require a secondary inference step after coreset construction, and do not provide bounds on the data marginal evidence. In this work, we introduce a new method---sparse Hamiltonian flows---that addresses all three of these challenges. The method involves first subsampling the data uniformly, and then optimizing a Hamiltonian flow parametrized by coreset weights and including periodic momentum quasi-refreshment steps.

Despite recent advances, goal-directed generation of structured discrete data remains challenging. For problems such as program synthesis (generating source code) and materials design (generating molecules), finding examples which satisfy desired constraints or exhibit desired properties is difficult. In practice, expensive heuristic search or reinforcement learning algorithms are often employed. In this paper, we investigate the use of conditional generative models which directly attack this inverse problem, by modeling the distribution of discrete structures given properties of interest. Unfortunately, the maximum likelihood training of such models often fails with the samples from the generative model inadequately respecting the input properties.

Bayesian Additive Regression Trees [BART, Chipman et al., 2010] have gained significant popularity due to their remarkable predictive performance and ability to quantify uncertainty. However, standard decision tree models rely on recursive data splits at each decision node, using deterministic decision rules based on a single univariate feature. This approach limits their ability to effectively capture complex decision boundaries, particularly in scenarios involving multiple features, such as spatial domains, or when transitions are either sharp or smoothly varying. In this paper, we introduce a novel probabilistic additive decision tree model that employs a soft split rule. This method enables highly flexible splits that leverage both univariate and multivariate features, while also respecting the geometric properties of the feature domain. Notably, the probabilistic split rule adapts dynamically across decision nodes, allowing the model to account for varying levels of smoothness in the regression function. We demonstrate the utility of the proposed model through comparisons with existing tree-based models on synthetic datasets and a New York City education dataset.

In large-scale systems, complex internal relationships are often present. Such interconnected systems can be effectively described by low rank stochastic processes. When identifying a predictive model of low rank processes from sampling data, the rank-deficient property of spectral densities is often obscured by the inevitable measurement noise in practice. However, existing low rank identification approaches often did not take noise into explicit consideration, leading to non-negligible inaccuracies even under weak noise. In this paper, we address the identification issue of low rank processes under measurement noise. We find that the noisy measurement model admits a sparse plus low rank structure in latent-variable graphical models. Specifically, we first decompose the problem into a maximum entropy covariance extension problem, and a low rank graphical estimation problem based on an autoregressive moving-average with exogenous input (ARMAX) model. To identify the ARMAX low rank graphical models, we propose an estimation approach based on maximum likelihood. The identifiability and consistency of this approach are proven under certain conditions. Simulation results confirm the reliable performance of the entire algorithm in both the parameter estimation and noisy data filtering.

A machine learning tasks from observations must encounter and process uncertainty and novelty, especially when it is expected to maintain performance when observing new information and to choose the best fitting hypothesis to the currently observed information. In this context, some key questions arise: what is information, how much information did the observations provide, how much information is required to identify the data-generating process, how many observations remain to get that information, and how does a predictor determine that it has observed novel information? This paper strengthens existing answers to these questions by formalizing the notion of "identifiable information" that arises from the language used to express the relationship between distinct states. Model identifiability and sample complexity are defined via computation of an indicator function over a set of hypotheses. Their properties and asymptotic statistics are described for data-generating processes ranging from deterministic processes to ergodic stationary stochastic processes. This connects the notion of identifying information in finite steps with asymptotic statistics and PAC-learning. The indicator function's computation naturally formalizes novel information and its identification from observations with respect to a hypothesis set. We also proved that computable PAC-Bayes learners' sample complexity distribution is determined by its moments in terms of the the prior probability distribution over a fixed finite hypothesis set.

Conflicting objectives present a considerable challenge in interleaving multi-task learning, necessitating the need for meticulous design and balance to ensure effective learning of a representative latent data space across all tasks without mutual negative impact. Our proposed model, Deep Disentangled Interleaving Variational Encoding (Deep-DIVE) learns disentangled features from the original input to form clusters in the embedding space and unifies these features via the cross-attention mechanism in the fusion stage. We theoretically prove that combining the objectives for reconstruction and forecasting fully captures the lower bound and mathematically derive a loss function for disentanglement using Naïve Bayes. Experiments on two public datasets show that DeepDIVE disentangles the original input and yields forecast accuracies better than the original VAE and comparable to existing state-of-the-art baselines. In multi-objective deep learning, gradients from different objectives can conflict, when the different loss terms induce competing gradient directions during training of the network. Balancing these gradients to ensure stable and effective learning is a significant challenge prompting the development of methods to mitigate this issue, such as Liu et al. (2021); Yu et al. (2020); Sener & Koltun (2018) which solve an additional optmization problem before each gradient update step, to manipulate conflicting gradients before the update.