Daily Papers

Prior-data fitted networks (PFNs) were recently proposed as a new paradigm for machine learning. Instead of training the network to an observed training set, a fixed model is pre-trained offline on small, simulated training sets from a variety of tasks. The pre-trained model is then used to infer class probabilities in-context on fresh training sets with arbitrary size and distribution. Empirically, PFNs achieve state-of-the-art performance on tasks with similar size to the ones used in pre-training. Surprisingly, their accuracy further improves when passed larger data sets during inference. This article establishes a theoretical foundation for PFNs and illuminates the statistical mechanisms governing their behavior. While PFNs are motivated by Bayesian ideas, a purely frequentistic interpretation of PFNs as pre-tuned, but untrained predictors explains their behavior. A predictor's variance vanishes if its sensitivity to individual training samples does and the bias vanishes only if it is appropriately localized around the test feature. The transformer architecture used in current PFN implementations ensures only the former. These findings shall prove useful for designing architectures with favorable empirical behavior.

We describe a novel attribution method which is grounded in Sensitivity Analysis and uses Sobol indices. Beyond modeling the individual contributions of image regions, Sobol indices provide an efficient way to capture higher-order interactions between image regions and their contributions to a neural network's prediction through the lens of variance. We describe an approach that makes the computation of these indices efficient for high-dimensional problems by using perturbation masks coupled with efficient estimators to handle the high dimensionality of images. Importantly, we show that the proposed method leads to favorable scores on standard benchmarks for vision (and language models) while drastically reducing the computing time compared to other black-box methods -- even surpassing the accuracy of state-of-the-art white-box methods which require access to internal representations. Our code is freely available: https://github.com/fel-thomas/Sobol-Attribution-Method

Training a large-scale deep neural network in a large-scale dataset is challenging and time-consuming. The recent breakthrough of large-batch optimization is a promising way to tackle this challenge. However, although the current advanced algorithms such as LARS and LAMB succeed in classification models, the complicated pipelines of dense visual predictions such as object detection and segmentation still suffer from the heavy performance drop in the large-batch training regime. To address this challenge, we propose a simple yet effective algorithm, named Adaptive Gradient Variance Modulator (AGVM), which can train dense visual predictors with very large batch size, enabling several benefits more appealing than prior arts. Firstly, AGVM can align the gradient variances between different modules in the dense visual predictors, such as backbone, feature pyramid network (FPN), detection, and segmentation heads. We show that training with a large batch size can fail with the gradient variances misaligned among them, which is a phenomenon primarily overlooked in previous work. Secondly, AGVM is a plug-and-play module that generalizes well to many different architectures (e.g., CNNs and Transformers) and different tasks (e.g., object detection, instance segmentation, semantic segmentation, and panoptic segmentation). It is also compatible with different optimizers (e.g., SGD and AdamW). Thirdly, a theoretical analysis of AGVM is provided. Extensive experiments on the COCO and ADE20K datasets demonstrate the superiority of AGVM. For example, it can train Faster R-CNN+ResNet50 in 4 minutes without losing performance. AGVM enables training an object detector with one billion parameters in just 3.5 hours, reducing the training time by 20.9x, whilst achieving 62.2 mAP on COCO. The deliverables are released at https://github.com/Sense-X/AGVM.

Recent innovations on hardware (e.g. Nvidia A100) have motivated learning N:M structured sparsity masks from scratch for fast model inference. However, state-of-the-art learning recipes in this regime (e.g. SR-STE) are proposed for non-adaptive optimizers like momentum SGD, while incurring non-trivial accuracy drop for Adam-trained models like attention-based LLMs. In this paper, we first demonstrate such gap origins from poorly estimated second moment (i.e. variance) in Adam states given by the masked weights. We conjecture that learning N:M masks with Adam should take the critical regime of variance estimation into account. In light of this, we propose STEP, an Adam-aware recipe that learns N:M masks with two phases: first, STEP calculates a reliable variance estimate (precondition phase) and subsequently, the variance remains fixed and is used as a precondition to learn N:M masks (mask-learning phase). STEP automatically identifies the switching point of two phases by dynamically sampling variance changes over the training trajectory and testing the sample concentration. Empirically, we evaluate STEP and other baselines such as ASP and SR-STE on multiple tasks including CIFAR classification, machine translation and LLM fine-tuning (BERT-Base, GPT-2). We show STEP mitigates the accuracy drop of baseline recipes and is robust to aggressive structured sparsity ratios.

Machine learning models are often used to inform real world risk assessment tasks: predicting consumer default risk, predicting whether a person suffers from a serious illness, or predicting a person's risk to appear in court. Given multiple models that perform almost equally well for a prediction task, to what extent do predictions vary across these models? If predictions are relatively consistent for similar models, then the standard approach of choosing the model that optimizes a penalized loss suffices. But what if predictions vary significantly for similar models? In machine learning, this is referred to as predictive multiplicity i.e. the prevalence of conflicting predictions assigned by near-optimal competing models. In this paper, we present a framework for measuring predictive multiplicity in probabilistic classification (predicting the probability of a positive outcome). We introduce measures that capture the variation in risk estimates over the set of competing models, and develop optimization-based methods to compute these measures efficiently and reliably for convex empirical risk minimization problems. We demonstrate the incidence and prevalence of predictive multiplicity in real-world tasks. Further, we provide insight into how predictive multiplicity arises by analyzing the relationship between predictive multiplicity and data set characteristics (outliers, separability, and majority-minority structure). Our results emphasize the need to report predictive multiplicity more widely.

Applying a machine learning model for decision-making in the real world requires to distinguish what the model knows from what it does not. A critical factor in assessing the knowledge of a model is to quantify its predictive uncertainty. Predictive uncertainty is commonly measured by the entropy of the Bayesian model average (BMA) predictive distribution. Yet, the properness of this current measure of predictive uncertainty was recently questioned. We provide new insights regarding those limitations. Our analyses show that the current measure erroneously assumes that the BMA predictive distribution is equivalent to the predictive distribution of the true model that generated the dataset. Consequently, we introduce a theoretically grounded measure to overcome these limitations. We experimentally verify the benefits of our introduced measure of predictive uncertainty. We find that our introduced measure behaves more reasonably in controlled synthetic tasks. Moreover, our evaluations on ImageNet demonstrate that our introduced measure is advantageous in real-world applications utilizing predictive uncertainty.

Most bandit algorithms assume that the reward variances or their upper bounds are known, and that they are the same for all arms. This naturally leads to suboptimal performance and higher regret due to variance overestimation. On the other hand, underestimated reward variances may lead to linear regret due to committing early to a suboptimal arm. This motivated prior works on variance-adaptive frequentist algorithms, which have strong instance-dependent regret bounds but cannot incorporate prior knowledge on reward variances. We lay foundations for the Bayesian setting, which incorporates prior knowledge. This results in lower regret in practice, due to using the prior in the algorithm design, and also improved regret guarantees. Specifically, we study Gaussian bandits with {unknown heterogeneous reward variances}, and develop a Thompson sampling algorithm with prior-dependent Bayes regret bounds. We achieve lower regret with lower reward variances and more informative priors on them, which is precisely why we pay only for what is uncertain. This is the first result of its kind. Finally, we corroborate our theory with extensive experiments, which show the superiority of our variance-adaptive Bayesian algorithm over prior frequentist approaches. We also show that our approach is robust to model misspecification and can be applied with estimated priors.

Machine learning for time-series forecasting remains a key area of research. Despite successful application of many machine learning techniques, relating computational efficiency to forecast error remains an under-explored domain. This paper addresses this topic through a series of real-time experiments to quantify the relationship between computational cost and forecast error using meteorological nowcasting as an example use-case. We employ a variety of popular regression techniques (XGBoost, FC-MLP, Transformer, and LSTM) for multi-horizon, short-term forecasting of three variables (temperature, wind speed, and cloud cover) for multiple locations. During a 5-day live experiment, 4000 data sources were streamed for training and inferencing 144 models per hour. These models were parameterized to explore forecast error for two computational cost minimization methods: a novel auto-adaptive data reduction technique (Variance Horizon) and a performance-based concept drift-detection mechanism. Forecast error of all model variations were benchmarked in real-time against a state-of-the-art numerical weather prediction model. Performance was assessed using classical and novel evaluation metrics. Results indicate that using the Variance Horizon reduced computational usage by more than 50\%, while increasing between 0-15\% in error. Meanwhile, performance-based retraining reduced computational usage by up to 90\% while also improving forecast error by up to 10\%. Finally, the combination of both the Variance Horizon and performance-based retraining outperformed other model configurations by up to 99.7\% when considering error normalized to computational usage.

In modern recommendation systems, the standard pipeline involves training machine learning models on historical data to predict user behaviors and improve recommendations continuously. However, these data training loops can introduce interference in A/B tests, where data generated by control and treatment algorithms, potentially with different distributions, are combined. To address these challenges, we introduce a novel approach called weighted training. This approach entails training a model to predict the probability of each data point appearing in either the treatment or control data and subsequently applying weighted losses during model training. We demonstrate that this approach achieves the least variance among all estimators that do not cause shifts in the training distributions. Through simulation studies, we demonstrate the lower bias and variance of our approach compared to other methods.

Covariates provide valuable information on external factors that influence time series and are critical in many real-world time series forecasting tasks. For example, in retail, covariates may indicate promotions or peak dates such as holiday seasons that heavily influence demand forecasts. Recent advances in pretraining large language model architectures for time series forecasting have led to highly accurate forecasters. However, the majority of these models do not readily use covariates as they are often specific to a certain task or domain. This paper introduces a new method to incorporate covariates into pretrained time series forecasting models. Our proposed approach incorporates covariate information into pretrained forecasting models through modular blocks that inject past and future covariate information, without necessarily modifying the pretrained model in consideration. In order to evaluate our approach, we introduce a benchmark composed of 32 different synthetic datasets with varying dynamics to evaluate the effectivity of forecasting models with covariates. Extensive evaluations on both synthetic and real datasets show that our approach effectively incorporates covariate information into pretrained models, outperforming existing baselines.

Epistemic Uncertainty is a measure of the lack of knowledge of a learner which diminishes with more evidence. While existing work focuses on using the variance of the Bayesian posterior due to parameter uncertainty as a measure of epistemic uncertainty, we argue that this does not capture the part of lack of knowledge induced by model misspecification. We discuss how the excess risk, which is the gap between the generalization error of a predictor and the Bayes predictor, is a sound measure of epistemic uncertainty which captures the effect of model misspecification. We thus propose a principled framework for directly estimating the excess risk by learning a secondary predictor for the generalization error and subtracting an estimate of aleatoric uncertainty, i.e., intrinsic unpredictability. We discuss the merits of this novel measure of epistemic uncertainty, and highlight how it differs from variance-based measures of epistemic uncertainty and addresses its major pitfall. Our framework, Direct Epistemic Uncertainty Prediction (DEUP) is particularly interesting in interactive learning environments, where the learner is allowed to acquire novel examples in each round. Through a wide set of experiments, we illustrate how existing methods in sequential model optimization can be improved with epistemic uncertainty estimates from DEUP, and how DEUP can be used to drive exploration in reinforcement learning. We also evaluate the quality of uncertainty estimates from DEUP for probabilistic image classification and predicting synergies of drug combinations.

Reliable estimation of predictive uncertainty is crucial for machine learning applications, particularly in high-stakes scenarios where hedging against risks is essential. Despite its significance, there is no universal agreement on how to best quantify predictive uncertainty. In this work, we revisit core concepts to propose a framework for information-theoretic measures of predictive uncertainty. Our proposed framework categorizes predictive uncertainty measures according to two factors: (I) The predicting model (II) The approximation of the true predictive distribution. Examining all possible combinations of these two factors, we derive a set of predictive uncertainty measures that includes both known and newly introduced ones. We extensively evaluate these measures across a broad set of tasks, identifying conditions under which certain measures excel. Our findings show the importance of aligning the choice of uncertainty measure with the predicting model on in-distribution (ID) data, the limitations of epistemic uncertainty measures for out-of-distribution (OOD) data, and that the disentanglement between measures varies substantially between ID and OOD data. Together, these insights provide a more comprehensive understanding of predictive uncertainty measures, revealing their implicit assumptions and relationships.

Typical neural network trainings have substantial variance in test-set performance between repeated runs, impeding hyperparameter comparison and training reproducibility. We present the following results towards understanding this variation. (1) Despite having significant variance on their test-sets, we demonstrate that standard CIFAR-10 and ImageNet trainings have very little variance in their performance on the test-distributions from which those test-sets are sampled, suggesting that variance is less of a practical issue than previously thought. (2) We present a simplifying statistical assumption which closely approximates the structure of the test-set accuracy distribution. (3) We argue that test-set variance is inevitable in the following two senses. First, we show that variance is largely caused by high sensitivity of the training process to initial conditions, rather than by specific sources of randomness like the data order and augmentations. Second, we prove that variance is unavoidable given the observation that ensembles of trained networks are well-calibrated. (4) We conduct preliminary studies of distribution-shift, fine-tuning, data augmentation and learning rate through the lens of variance between runs.

Deep neural networks are powerful predictors for a variety of tasks. However, they do not capture uncertainty directly. Using neural network ensembles to quantify uncertainty is competitive with approaches based on Bayesian neural networks while benefiting from better computational scalability. However, building ensembles of neural networks is a challenging task because, in addition to choosing the right neural architecture or hyperparameters for each member of the ensemble, there is an added cost of training each model. We propose AutoDEUQ, an automated approach for generating an ensemble of deep neural networks. Our approach leverages joint neural architecture and hyperparameter search to generate ensembles. We use the law of total variance to decompose the predictive variance of deep ensembles into aleatoric (data) and epistemic (model) uncertainties. We show that AutoDEUQ outperforms probabilistic backpropagation, Monte Carlo dropout, deep ensemble, distribution-free ensembles, and hyper ensemble methods on a number of regression benchmarks.

Evaluation benchmarks are the cornerstone of measuring capabilities of large language models (LLMs), as well as driving progress in said capabilities. Originally designed to make claims about capabilities (or lack thereof) in fully pretrained models, evaluation benchmarks are now also extensively used to decide between various training choices. Despite this widespread usage, we rarely quantify the variance in our evaluation benchmarks, which dictates whether differences in performance are meaningful. Here, we define and measure a range of metrics geared towards measuring variance in evaluation benchmarks, including seed variance across initialisations, and monotonicity during training. By studying a large number of models -- both openly available and pretrained from scratch -- we provide empirical estimates for a variety of variance metrics, with considerations and recommendations for practitioners. We also evaluate the utility and tradeoffs of continuous versus discrete performance measures and explore options for better understanding and reducing this variance. We find that simple changes, such as framing choice tasks (like MMLU) as completion tasks, can often reduce variance for smaller scale (sim7B) models, while more involved methods inspired from human testing literature (such as item analysis and item response theory) struggle to meaningfully reduce variance. Overall, our work provides insights into variance in evaluation benchmarks, suggests LM-specific techniques to reduce variance, and more generally encourages practitioners to carefully factor in variance when comparing models.

Control variates are variance reduction tools for Monte Carlo estimators. They can provide significant variance reduction, but usually require a large number of samples, which can be prohibitive when sampling or evaluating the integrand is computationally expensive. Furthermore, there are many scenarios where we need to compute multiple related integrals simultaneously or sequentially, which can further exacerbate computational costs. In this paper, we propose vector-valued control variates, an extension of control variates which can be used to reduce the variance of multiple Monte Carlo estimators jointly. This allows for the transfer of information across integration tasks, and hence reduces the need for a large number of samples. We focus on control variates based on kernel interpolants and our novel construction is obtained through a generalised Stein identity and the development of novel matrix-valued Stein reproducing kernels. We demonstrate our methodology on a range of problems including multifidelity modelling, Bayesian inference for dynamical systems, and model evidence computation through thermodynamic integration.

Recently, Visual Autoregressive (VAR) Models introduced a groundbreaking advancement in the field of image generation, offering a scalable approach through a coarse-to-fine "next-scale prediction" paradigm. However, the state-of-the-art algorithm of VAR models in [Tian, Jiang, Yuan, Peng and Wang, NeurIPS 2024] takes O(n^4) time, which is computationally inefficient. In this work, we analyze the computational limits and efficiency criteria of VAR Models through a fine-grained complexity lens. Our key contribution is identifying the conditions under which VAR computations can achieve sub-quadratic time complexity. Specifically, we establish a critical threshold for the norm of input matrices used in VAR attention mechanisms. Above this threshold, assuming the Strong Exponential Time Hypothesis (SETH) from fine-grained complexity theory, a sub-quartic time algorithm for VAR models is impossible. To substantiate our theoretical findings, we present efficient constructions leveraging low-rank approximations that align with the derived criteria. This work initiates the study of the computational efficiency of the VAR model from a theoretical perspective. Our technique will shed light on advancing scalable and efficient image generation in VAR frameworks.

Stock price prediction is a challenging task and a lot of propositions exist in the literature in this area. Portfolio construction is a process of choosing a group of stocks and investing in them optimally to maximize the return while minimizing the risk. Since the time when Markowitz proposed the Modern Portfolio Theory, several advancements have happened in the area of building efficient portfolios. An investor can get the best benefit out of the stock market if the investor invests in an efficient portfolio and could take the buy or sell decision in advance, by estimating the future asset value of the portfolio with a high level of precision. In this project, we have built an efficient portfolio and to predict the future asset value by means of individual stock price prediction of the stocks in the portfolio. As part of building an efficient portfolio we have studied multiple portfolio optimization methods beginning with the Modern Portfolio theory. We have built the minimum variance portfolio and optimal risk portfolio for all the five chosen sectors by using past daily stock prices over the past five years as the training data, and have also conducted back testing to check the performance of the portfolio. A comparative study of minimum variance portfolio and optimal risk portfolio with equal weight portfolio is done by backtesting.

Calibrated uncertainty estimates in machine learning are crucial to many fields such as autonomous vehicles, medicine, and weather and climate forecasting. While there is extensive literature on uncertainty calibration for classification, the classification findings do not always translate to regression. As a result, modern models for predicting uncertainty in regression settings typically produce uncalibrated and overconfident estimates. To address these gaps, we present a calibration method for regression settings that does not assume a particular uncertainty distribution over the error: Calibrating Regression Uncertainty Distributions Empirically (CRUDE). CRUDE makes the weaker assumption that error distributions have a constant arbitrary shape across the output space, shifted by predicted mean and scaled by predicted standard deviation. We detail a theoretical connection between CRUDE and conformal inference. Across an extensive set of regression tasks, CRUDE demonstrates consistently sharper, better calibrated, and more accurate uncertainty estimates than state-of-the-art techniques.

We develop a method to generate predictive regions that cover a multivariate response variable with a user-specified probability. Our work is composed of two components. First, we use a deep generative model to learn a representation of the response that has a unimodal distribution. Existing multiple-output quantile regression approaches are effective in such cases, so we apply them on the learned representation, and then transform the solution to the original space of the response. This process results in a flexible and informative region that can have an arbitrary shape, a property that existing methods lack. Second, we propose an extension of conformal prediction to the multivariate response setting that modifies any method to return sets with a pre-specified coverage level. The desired coverage is theoretically guaranteed in the finite-sample case for any distribution. Experiments conducted on both real and synthetic data show that our method constructs regions that are significantly smaller compared to existing techniques.

Predicting not only the target but also an accurate measure of uncertainty is important for many machine learning applications and in particular safety-critical ones. In this work we study the calibration of uncertainty prediction for regression tasks which often arise in real-world systems. We show that the existing definition for calibration of a regression uncertainty [Kuleshov et al. 2018] has severe limitations in distinguishing informative from non-informative uncertainty predictions. We propose a new definition that escapes this caveat and an evaluation method using a simple histogram-based approach. Our method clusters examples with similar uncertainty prediction and compares the prediction with the empirical uncertainty on these examples. We also propose a simple, scaling-based calibration method that preforms as well as much more complex ones. We show results on both a synthetic, controlled problem and on the object detection bounding-box regression task using the COCO and KITTI datasets.

This paper studies the prediction of a target z from a pair of random variables (x,y), where the ground-truth predictor is additive E[z mid x,y] = f_star(x) +g_{star}(y). We study the performance of empirical risk minimization (ERM) over functions f+g, f in F and g in G, fit on a given training distribution, but evaluated on a test distribution which exhibits covariate shift. We show that, when the class F is "simpler" than G (measured, e.g., in terms of its metric entropy), our predictor is more resilient to heterogenous covariate shifts in which the shift in x is much greater than that in y. These results rely on a novel H\"older style inequality for the Dudley integral which may be of independent interest. Moreover, we corroborate our theoretical findings with experiments demonstrating improved resilience to shifts in "simpler" features across numerous domains.

Evaluating policies using off-policy data is crucial for applying reinforcement learning to real-world problems such as healthcare and autonomous driving. Previous methods for off-policy evaluation (OPE) generally suffer from high variance or irreducible bias, leading to unacceptably high prediction errors. In this work, we introduce STAR, a framework for OPE that encompasses a broad range of estimators -- which include existing OPE methods as special cases -- that achieve lower mean squared prediction errors. STAR leverages state abstraction to distill complex, potentially continuous problems into compact, discrete models which we call abstract reward processes (ARPs). Predictions from ARPs estimated from off-policy data are provably consistent (asymptotically correct). Rather than proposing a specific estimator, we present a new framework for OPE and empirically demonstrate that estimators within STAR outperform existing methods. The best STAR estimator outperforms baselines in all twelve cases studied, and even the median STAR estimator surpasses the baselines in seven out of the twelve cases.

Large language models (LLMs) show impressive capabilities, matching and sometimes exceeding human performance in many domains. This study explores the potential of LLMs to augment judgement in forecasting tasks. We evaluated the impact on forecasting accuracy of two GPT-4-Turbo assistants: one designed to provide high-quality advice ('superforecasting'), and the other designed to be overconfident and base-rate-neglecting. Participants (N = 991) had the option to consult their assigned LLM assistant throughout the study, in contrast to a control group that used a less advanced model (DaVinci-003) without direct forecasting support. Our preregistered analyses reveal that LLM augmentation significantly enhances forecasting accuracy by 23% across both types of assistants, compared to the control group. This improvement occurs despite the superforecasting assistant's higher accuracy in predictions, indicating the augmentation's benefit is not solely due to model prediction accuracy. Exploratory analyses showed a pronounced effect in one forecasting item, without which we find that the superforecasting assistant increased accuracy by 43%, compared with 28% for the biased assistant. We further examine whether LLM augmentation disproportionately benefits less skilled forecasters, degrades the wisdom-of-the-crowd by reducing prediction diversity, or varies in effectiveness with question difficulty. Our findings do not consistently support these hypotheses. Our results suggest that access to an LLM assistant, even a biased one, can be a helpful decision aid in cognitively demanding tasks where the answer is not known at the time of interaction.

In this work we examine the classification accuracy and robustness of a state-of-the-art semi-supervised learning (SSL) algorithm applied to the morphological classification of radio galaxies. We test if SSL with fewer labels can achieve test accuracies comparable to the supervised state-of-the-art and whether this holds when incorporating previously unseen data. We find that for the radio galaxy classification problem considered, SSL provides additional regularisation and outperforms the baseline test accuracy. However, in contrast to model performance metrics reported on computer science benchmarking data-sets, we find that improvement is limited to a narrow range of label volumes, with performance falling off rapidly at low label volumes. Additionally, we show that SSL does not improve model calibration, regardless of whether classification is improved. Moreover, we find that when different underlying catalogues drawn from the same radio survey are used to provide the labelled and unlabelled data-sets required for SSL, a significant drop in classification performance is observered, highlighting the difficulty of applying SSL techniques under dataset shift. We show that a class-imbalanced unlabelled data pool negatively affects performance through prior probability shift, which we suggest may explain this performance drop, and that using the Frechet Distance between labelled and unlabelled data-sets as a measure of data-set shift can provide a prediction of model performance, but that for typical radio galaxy data-sets with labelled sample volumes of O(1000), the sample variance associated with this technique is high and the technique is in general not sufficiently robust to replace a train-test cycle.

Should prediction models always deliver a prediction? In the pursuit of maximum predictive performance, critical considerations of reliability and fairness are often overshadowed, particularly when it comes to the role of uncertainty. Selective regression, also known as the "reject option," allows models to abstain from predictions in cases of considerable uncertainty. Initially proposed seven decades ago, approaches to selective regression have mostly focused on distribution-based proxies for measuring uncertainty, particularly conditional variance. However, this focus neglects the significant influence of model-specific biases on a model's performance. In this paper, we propose a novel approach to selective regression by leveraging conformal prediction, which provides grounded confidence measures for individual predictions based on model-specific biases. In addition, we propose a standardized evaluation framework to allow proper comparison of selective regression approaches. Via an extensive experimental approach, we demonstrate how our proposed approach, conformalized selective regression, demonstrates an advantage over multiple state-of-the-art baselines.

Small sample sizes are common in many disciplines, which necessitates pooling roughly similar datasets across multiple institutions to study weak but relevant associations between images and disease outcomes. Such data often manifest shift/imbalance in covariates (i.e., secondary non-imaging data). Controlling for such nuisance variables is common within standard statistical analysis, but the ideas do not directly apply to overparameterized models. Consequently, recent work has shown how strategies from invariant representation learning provides a meaningful starting point, but the current repertoire of methods is limited to accounting for shifts/imbalances in just a couple of covariates at a time. In this paper, we show how viewing this problem from the perspective of Category theory provides a simple and effective solution that completely avoids elaborate multi-stage training pipelines that would otherwise be needed. We show the effectiveness of this approach via extensive experiments on real datasets. Further, we discuss how this style of formulation offers a unified perspective on at least 5+ distinct problem settings, from self-supervised learning to matching problems in 3D reconstruction.

Weighting methods in causal inference have been widely used to achieve a desirable level of covariate balancing. However, the existing weighting methods have desirable theoretical properties only when a certain model, either the propensity score or outcome regression model, is correctly specified. In addition, the corresponding estimators do not behave well for finite samples due to large variance even when the model is correctly specified. In this paper, we consider to use the integral probability metric (IPM), which is a metric between two probability measures, for covariate balancing. Optimal weights are determined so that weighted empirical distributions for the treated and control groups have the smallest IPM value for a given set of discriminators. We prove that the corresponding estimator can be consistent without correctly specifying any model (neither the propensity score nor the outcome regression model). In addition, we empirically show that our proposed method outperforms existing weighting methods with large margins for finite samples.

In trajectory forecasting tasks for traffic, future output trajectories can be computed by advancing the ego vehicle's state with predicted actions according to a kinematics model. By unrolling predicted trajectories via time integration and models of kinematic dynamics, predicted trajectories should not only be kinematically feasible but also relate uncertainty from one timestep to the next. While current works in probabilistic prediction do incorporate kinematic priors for mean trajectory prediction, variance is often left as a learnable parameter, despite uncertainty in one time step being inextricably tied to uncertainty in the previous time step. In this paper, we show simple and differentiable analytical approximations describing the relationship between variance at one timestep and that at the next with the kinematic bicycle model. These approximations can be easily incorporated with negligible additional overhead into any existing trajectory forecasting framework utilizing probabilistic predictions, whether it is autoregressive or one-shot prediction. In our results, we find that encoding the relationship between variance across timesteps works especially well in unoptimal settings, such as with small or noisy datasets. We observe up to a 50% performance boost in partial dataset settings and up to an 8% performance boost in large-scale learning compared to previous kinematic prediction methods on SOTA trajectory forecasting architectures out-of-the-box, with no fine-tuning. In this paper, we show four analytical formulations of probabilistic kinematic priors which can be used for any Gaussian Mixture Model (GMM)-based deep learning models, quantify the error bound on linear approximations applied during trajectory unrolling, and show results to evaluate each formulation in trajectory forecasting.

The paper studies the linear model for Bitcoin price which includes regression features based on Bitcoin currency statistics, mining processes, Google search trends, Wikipedia pages visits. The pattern of deviation of regression model prediction from real prices is simpler comparing to price time series. It is assumed that this pattern can be predicted by an experienced expert. In such a way, using the combination of the regression model and expert correction, one can receive better results than with either regression model or expert opinion only. It is shown that Bayesian approach makes it possible to utilize the probabilistic approach using distributions with fat tails and take into account the outliers in Bitcoin price time series.

Predicting simple function classes has been widely used as a testbed for developing theory and understanding of the trained Transformer's in-context learning (ICL) ability. In this paper, we revisit the training of Transformers on linear regression tasks, and different from all the existing literature, we consider a bi-objective prediction task of predicting both the conditional expectation E[Y|X] and the conditional variance Var(Y|X). This additional uncertainty quantification objective provides a handle to (i) better design out-of-distribution experiments to distinguish ICL from in-weight learning (IWL) and (ii) make a better separation between the algorithms with and without using the prior information of the training distribution. Theoretically, we show that the trained Transformer reaches near Bayes-optimum, suggesting the usage of the information of the training distribution. Our method can be extended to other cases. Specifically, with the Transformer's context window S, we prove a generalization bound of mathcal{O}(min{S, T/(n T)}) on n tasks with sequences of length T, providing sharper analysis compared to previous results of mathcal{O}(1/n). Empirically, we illustrate that while the trained Transformer behaves as the Bayes-optimal solution as a natural consequence of supervised training in distribution, it does not necessarily perform a Bayesian inference when facing task shifts, in contrast to the equivalence between these two proposed in many existing literature. We also demonstrate the trained Transformer's ICL ability over covariates shift and prompt-length shift and interpret them as a generalization over a meta distribution.

Excellent tail performance is crucial for modern machine learning tasks, such as algorithmic fairness, class imbalance, and risk-sensitive decision making, as it ensures the effective handling of challenging samples within a dataset. Tail performance is also a vital determinant of success for personalized recommender systems to reduce the risk of losing users with low satisfaction. This study introduces a "safe" collaborative filtering method that prioritizes recommendation quality for less-satisfied users rather than focusing on the average performance. Our approach minimizes the conditional value at risk (CVaR), which represents the average risk over the tails of users' loss. To overcome computational challenges for web-scale recommender systems, we develop a robust yet practical algorithm that extends the most scalable method, implicit alternating least squares (iALS). Empirical evaluation on real-world datasets demonstrates the excellent tail performance of our approach while maintaining competitive computational efficiency.

Many political science theories relate to latent variables, but such quantities cannot be observed directly and must instead be estimated from data with inherent uncertainty. In regression models, when a variable is measured with error, its slope coefficient is known to be biased toward zero. We show how measurement error interacts with unique aspects of latent variable estimation, identification restrictions in particular, and demonstrate how common error adjustment strategies can worsen bias. We introduce a method for adjusting coefficients on latent predictors, which reduces bias and typically increases the magnitude of estimated coefficients, often dramatically. We illustrate these dynamics using several different estimation strategies for the latent predictors. Corrected estimates using our proposed method show stronger relationships -- sometimes up to 50% larger -- than those from naive regression. Our findings highlight the importance of considering measurement error in latent predictors and the inadequacy of many commonly used approaches for dealing with this issue.

This research presents a framework for quantitative risk management in volatile markets, specifically focusing on expectile-based methodologies applied to the FTSE 100 index. Traditional risk measures such as Value-at-Risk (VaR) have demonstrated significant limitations during periods of market stress, as evidenced during the 2008 financial crisis and subsequent volatile periods. This study develops an advanced expectile-based framework that addresses the shortcomings of conventional quantile-based approaches by providing greater sensitivity to tail losses and improved stability in extreme market conditions. The research employs a dataset spanning two decades of FTSE 100 returns, incorporating periods of high volatility, market crashes, and recovery phases. Our methodology introduces novel mathematical formulations for expectile regression models, enhanced threshold determination techniques using time series analysis, and robust backtesting procedures. The empirical results demonstrate that expectile-based Value-at-Risk (EVaR) consistently outperforms traditional VaR measures across various confidence levels and market conditions. The framework exhibits superior performance during volatile periods, with reduced model risk and enhanced predictive accuracy. Furthermore, the study establishes practical implementation guidelines for financial institutions and provides evidence-based recommendations for regulatory compliance and portfolio management. The findings contribute significantly to the literature on financial risk management and offer practical tools for practitioners dealing with volatile market environments.

Safety performance evaluation is critical for developing and deploying connected and automated vehicles (CAVs). One prevailing way is to design testing scenarios using prior knowledge of CAVs, test CAVs in these scenarios, and then evaluate their safety performances. However, significant differences between CAVs and prior knowledge could severely reduce the evaluation efficiency. Towards addressing this issue, most existing studies focus on the adaptive design of testing scenarios during the CAV testing process, but so far they cannot be applied to high-dimensional scenarios. In this paper, we focus on the adaptive safety performance evaluation by leveraging the testing results, after the CAV testing process. It can significantly improve the evaluation efficiency and be applied to high-dimensional scenarios. Specifically, instead of directly evaluating the unknown quantity (e.g., crash rates) of CAV safety performances, we evaluate the differences between the unknown quantity and known quantity (i.e., control variates). By leveraging the testing results, the control variates could be well designed and optimized such that the differences are close to zero, so the evaluation variance could be dramatically reduced for different CAVs. To handle the high-dimensional scenarios, we propose the sparse control variates method, where the control variates are designed only for the sparse and critical variables of scenarios. According to the number of critical variables in each scenario, the control variates are stratified into strata and optimized within each stratum using multiple linear regression techniques. We justify the proposed method's effectiveness by rigorous theoretical analysis and empirical study of high-dimensional overtaking scenarios.

The recent boom of linear forecasting models questions the ongoing passion for architectural modifications of Transformer-based forecasters. These forecasters leverage Transformers to model the global dependencies over temporal tokens of time series, with each token formed by multiple variates of the same timestamp. However, Transformers are challenged in forecasting series with larger lookback windows due to performance degradation and computation explosion. Besides, the embedding for each temporal token fuses multiple variates that represent potential delayed events and distinct physical measurements, which may fail in learning variate-centric representations and result in meaningless attention maps. In this work, we reflect on the competent duties of Transformer components and repurpose the Transformer architecture without any modification to the basic components. We propose iTransformer that simply applies the attention and feed-forward network on the inverted dimensions. Specifically, the time points of individual series are embedded into variate tokens which are utilized by the attention mechanism to capture multivariate correlations; meanwhile, the feed-forward network is applied for each variate token to learn nonlinear representations. The iTransformer model achieves state-of-the-art on challenging real-world datasets, which further empowers the Transformer family with promoted performance, generalization ability across different variates, and better utilization of arbitrary lookback windows, making it a nice alternative as the fundamental backbone of time series forecasting. Code is available at this repository: https://github.com/thuml/iTransformer.

Understanding the gradient variance of black-box variational inference (BBVI) is a crucial step for establishing its convergence and developing algorithmic improvements. However, existing studies have yet to show that the gradient variance of BBVI satisfies the conditions used to study the convergence of stochastic gradient descent (SGD), the workhorse of BBVI. In this work, we show that BBVI satisfies a matching bound corresponding to the ABC condition used in the SGD literature when applied to smooth and quadratically-growing log-likelihoods. Our results generalize to nonlinear covariance parameterizations widely used in the practice of BBVI. Furthermore, we show that the variance of the mean-field parameterization has provably superior dimensional dependence.

We consider the task of evaluating policies of algorithmic resource allocation through randomized controlled trials (RCTs). Such policies are tasked with optimizing the utilization of limited intervention resources, with the goal of maximizing the benefits derived. Evaluation of such allocation policies through RCTs proves difficult, notwithstanding the scale of the trial, because the individuals' outcomes are inextricably interlinked through resource constraints controlling the policy decisions. Our key contribution is to present a new estimator leveraging our proposed novel concept, that involves retrospective reshuffling of participants across experimental arms at the end of an RCT. We identify conditions under which such reassignments are permissible and can be leveraged to construct counterfactual trials, whose outcomes can be accurately ascertained, for free. We prove theoretically that such an estimator is more accurate than common estimators based on sample means -- we show that it returns an unbiased estimate and simultaneously reduces variance. We demonstrate the value of our approach through empirical experiments on synthetic, semi-synthetic as well as real case study data and show improved estimation accuracy across the board.

Identifying how much a model {p}_{theta}(Y|X) knows about the stochastic real-world process p(Y|X) it was trained on is important to ensure it avoids producing incorrect or "hallucinated" answers or taking unsafe actions. But this is difficult for generative models because probabilistic predictions do not distinguish between per-response noise (aleatoric uncertainty) and lack of knowledge about the process (epistemic uncertainty), and existing epistemic uncertainty quantification techniques tend to be overconfident when the model underfits. We propose a general strategy for teaching a model to both approximate p(Y|X) and also estimate the remaining gaps between {p}_{theta}(Y|X) and p(Y|X): train it to predict pairs of independent responses drawn from the true conditional distribution, allow it to "cheat" by observing one response while predicting the other, then measure how much it cheats. Remarkably, we prove that being good at cheating (i.e. cheating whenever it improves your prediction) is equivalent to being second-order calibrated, a principled extension of ordinary calibration that allows us to construct provably-correct frequentist confidence intervals for p(Y|X) and detect incorrect responses with high probability. We demonstrate empirically that our approach accurately estimates how much models don't know across ambiguous image classification, (synthetic) language modeling, and partially-observable navigation tasks, outperforming existing techniques.

Modern ML systems ingest data aggregated from diverse sources, such as synthetic, human-annotated, and live customer traffic. Understanding which examples are important to the performance of a learning algorithm is crucial for efficient model training. Recently, a growing body of literature has given rise to various "influence scores," which use training artifacts such as model confidence or checkpointed gradients to identify important subsets of data. However, these methods have primarily been developed in computer vision settings, and it remains unclear how well they generalize to language-based tasks using pretrained models. In this paper, we explore the applicability of influence scores in language classification tasks. We evaluate a diverse subset of these scores on the SNLI dataset by quantifying accuracy changes in response to pruning training data through random and influence-score-based sampling. We then stress-test one of the scores -- "variance of gradients" (VoG) from Agarwal et al. (2022) -- in an NLU model stack that was exposed to dynamic user speech patterns in a voice assistant type of setting. Our experiments demonstrate that in many cases, encoder-based language models can be finetuned on roughly 50% of the original data without degradation in performance metrics. Along the way, we summarize lessons learned from applying out-of-the-box implementations of influence scores, quantify the effects of noisy and class-imbalanced data, and offer recommendations on score-based sampling for better accuracy and training efficiency.

We investigate large language model performance across five orders of magnitude of compute scaling in eleven recent model architectures. We show that average benchmark performance, aggregating over many individual tasks and evaluations as in the commonly-used BIG-Bench dataset, is decently predictable as a function of training compute scale. Specifically, when extrapolating BIG-Bench Hard performance across one order of magnitude in compute, we observe average absolute errors of 6 percentage points (pp). By contrast, extrapolation for individual BIG-Bench tasks across an order of magnitude in compute yields higher average errors of 18pp. Nonetheless, individual task performance remains significantly more predictable than chance. Overall, our work suggests compute scaling provides a promising basis to forecast AI capabilities in diverse benchmarks, though predicting performance in specific tasks poses challenges.

We employ random matrix theory to establish consistency of generalized cross validation (GCV) for estimating prediction risks of sketched ridge regression ensembles, enabling efficient and consistent tuning of regularization and sketching parameters. Our results hold for a broad class of asymptotically free sketches under very mild data assumptions. For squared prediction risk, we provide a decomposition into an unsketched equivalent implicit ridge bias and a sketching-based variance, and prove that the risk can be globally optimized by only tuning sketch size in infinite ensembles. For general subquadratic prediction risk functionals, we extend GCV to construct consistent risk estimators, and thereby obtain distributional convergence of the GCV-corrected predictions in Wasserstein-2 metric. This in particular allows construction of prediction intervals with asymptotically correct coverage conditional on the training data. We also propose an "ensemble trick" whereby the risk for unsketched ridge regression can be efficiently estimated via GCV using small sketched ridge ensembles. We empirically validate our theoretical results using both synthetic and real large-scale datasets with practical sketches including CountSketch and subsampled randomized discrete cosine transforms.

Overparametrization often helps improve the generalization performance. This paper proposes a dual view of overparametrization suggesting that downsampling may also help generalize. Motivated by this dual view, we characterize two out-of-sample prediction risks of the sketched ridgeless least square estimator in the proportional regime masymp n asymp p, where m is the sketching size, n the sample size, and p the feature dimensionality. Our results reveal the statistical role of downsampling. Specifically, downsampling does not always hurt the generalization performance, and may actually help improve it in some cases. We identify the optimal sketching sizes that minimize the out-of-sample prediction risks, and find that the optimally sketched estimator has stabler risk curves that eliminates the peaks of those for the full-sample estimator. We then propose a practical procedure to empirically identify the optimal sketching size. Finally, we extend our results to cover central limit theorems and misspecified models. Numerical studies strongly support our theory.

The sliced Wasserstein (SW) distances between two probability measures are defined as the expectation of the Wasserstein distance between two one-dimensional projections of the two measures. The randomness comes from a projecting direction that is used to project the two input measures to one dimension. Due to the intractability of the expectation, Monte Carlo integration is performed to estimate the value of the SW distance. Despite having various variants, there has been no prior work that improves the Monte Carlo estimation scheme for the SW distance in terms of controlling its variance. To bridge the literature on variance reduction and the literature on the SW distance, we propose computationally efficient control variates to reduce the variance of the empirical estimation of the SW distance. The key idea is to first find Gaussian approximations of projected one-dimensional measures, then we utilize the closed-form of the Wasserstein-2 distance between two Gaussian distributions to design the control variates. In particular, we propose using a lower bound and an upper bound of the Wasserstein-2 distance between two fitted Gaussians as two computationally efficient control variates. We empirically show that the proposed control variate estimators can help to reduce the variance considerably when comparing measures over images and point-clouds. Finally, we demonstrate the favorable performance of the proposed control variate estimators in gradient flows to interpolate between two point-clouds and in deep generative modeling on standard image datasets, such as CIFAR10 and CelebA.

There has been a recent surge of interest in time series modeling using the Transformer architecture. However, forecasting multivariate time series with Transformer presents a unique challenge as it requires modeling both temporal (cross-time) and variate (cross-variate) dependencies. While Transformer-based models have gained popularity for their flexibility in capturing both sequential and cross-variate relationships, it is unclear how to best integrate these two sources of information in the context of the Transformer architecture while optimizing for both performance and efficiency. We re-purpose the Transformer architecture to effectively model both cross-time and cross-variate dependencies. Our approach begins by embedding each variate independently into a variate-wise representation that captures its cross-time dynamics, and then models cross-variate dependencies through attention mechanisms on these learned embeddings. Gating operations in both cross-time and cross-variate modeling phases regulate information flow, allowing the model to focus on the most relevant features for accurate predictions. Our method achieves state-of-the-art performance across 13 real-world datasets and can be seamlessly integrated into other Transformer-based and LLM-based forecasters, delivering performance improvements up to 20.7\% over original models. Code is available at this repository: https://github.com/nyuolab/Gateformer.

Variances in ad impression outcomes across demographic groups are increasingly considered to be potentially indicative of algorithmic bias in personalized ads systems. While there are many definitions of fairness that could be applicable in the context of personalized systems, we present a framework which we call the Variance Reduction System (VRS) for achieving more equitable outcomes in Meta's ads systems. VRS seeks to achieve a distribution of impressions with respect to selected protected class (PC) attributes that more closely aligns the demographics of an ad's eligible audience (a function of advertiser targeting criteria) with the audience who sees that ad, in a privacy-preserving manner. We first define metrics to quantify fairness gaps in terms of ad impression variances with respect to PC attributes including gender and estimated race. We then present the VRS for re-ranking ads in an impression variance-aware manner. We evaluate VRS via extensive simulations over different parameter choices and study the effect of the VRS on the chosen fairness metric. We finally present online A/B testing results from applying VRS to Meta's ads systems, concluding with a discussion of future work. We have deployed the VRS to all users in the US for housing ads, resulting in significant improvement in our fairness metric. VRS is the first large-scale deployed framework for pursuing fairness for multiple PC attributes in online advertising.

The k-means++ seeding algorithm (Arthur & Vassilvitskii, 2007) is widely used in practice for the k-means clustering problem where the goal is to cluster a dataset X subset R ^d into k clusters. The popularity of this algorithm is due to its simplicity and provable guarantee of being O(log k) competitive with the optimal solution in expectation. However, its running time is O(|X|kd), making it expensive for large datasets. In this work, we present a simple and effective rejection sampling based approach for speeding up k-means++. Our first method runs in time O(nnz (X) + beta k^2d) while still being O(log k ) competitive in expectation. Here, beta is a parameter which is the ratio of the variance of the dataset to the optimal k-means cost in expectation and O hides logarithmic factors in k and |X|. Our second method presents a new trade-off between computational cost and solution quality. It incurs an additional scale-invariant factor of k^{-Omega( m/beta)} Var (X) in addition to the O(log k) guarantee of k-means++ improving upon a result of (Bachem et al, 2016a) who get an additional factor of m^{-1}Var(X) while still running in time O(nnz(X) + mk^2d). We perform extensive empirical evaluations to validate our theoretical results and to show the effectiveness of our approach on real datasets.

Volatility clustering is an important characteristic that has a significant effect on the behavior of stock markets. However, designing robust models for accurate prediction of future volatilities of stock prices is a very challenging research problem. We present several volatility models based on generalized autoregressive conditional heteroscedasticity (GARCH) framework for modeling the volatility of ten stocks listed in the national stock exchange (NSE) of India. The stocks are selected from the auto sector and the banking sector of the Indian economy, and they have a significant impact on the sectoral index of their respective sectors in the NSE. The historical stock price records from Jan 1, 2010, to Apr 30, 2021, are scraped from the Yahoo Finance website using the DataReader API of the Pandas module in the Python programming language. The GARCH modules are built and fine-tuned on the training data and then tested on the out-of-sample data to evaluate the performance of the models. The analysis of the results shows that asymmetric GARCH models yield more accurate forecasts on the future volatility of stocks.

Cross-validation is the de facto standard for predictive model evaluation and selection. In proper use, it provides an unbiased estimate of a model's predictive performance. However, data sets often undergo various forms of data-dependent preprocessing, such as mean-centering, rescaling, dimensionality reduction, and outlier removal. It is often believed that such preprocessing stages, if done in an unsupervised manner (that does not incorporate the class labels or response values) are generally safe to do prior to cross-validation. In this paper, we study three commonly-practiced preprocessing procedures prior to a regression analysis: (i) variance-based feature selection; (ii) grouping of rare categorical features; and (iii) feature rescaling. We demonstrate that unsupervised preprocessing can, in fact, introduce a substantial bias into cross-validation estimates and potentially hurt model selection. This bias may be either positive or negative and its exact magnitude depends on all the parameters of the problem in an intricate manner. Further research is needed to understand the real-world impact of this bias across different application domains, particularly when dealing with small sample sizes and high-dimensional data.

Given an algorithmic predictor that is accurate on some source population consisting of strategic human decision subjects, will it remain accurate if the population respond to it? In our setting, an agent or a user corresponds to a sample (X,Y) drawn from a distribution D and will face a model h and its classification result h(X). Agents can modify X to adapt to h, which will incur a distribution shift on (X,Y). Our formulation is motivated by applications where the deployed machine learning models are subjected to human agents, and will ultimately face responsive and interactive data distributions. We formalize the discussions of the transferability of a model by studying how the performance of the model trained on the available source distribution (data) would translate to the performance on its induced domain. We provide both upper bounds for the performance gap due to the induced domain shift, as well as lower bounds for the trade-offs that a classifier has to suffer on either the source training distribution or the induced target distribution. We provide further instantiated analysis for two popular domain adaptation settings, including covariate shift and target shift.

Our motivation is to shed light the performance of the widely popular "R-Learner." Like many other methods for estimating conditional average treatment effects (CATEs), R-Learning can be expressed as a weighted pseudo-outcome regression (POR). Previous comparisons of POR techniques have paid careful attention to the choice of pseudo-outcome transformation. However, we argue that the dominant driver of performance is actually the choice of weights. Specifically, we argue that R-Learning implicitly performs an inverse-variance weighted form of POR. These weights stabilize the regression and allow for convenient simplifications of bias terms.

This paper proposes a method for the automatic creation of variables (in the case of regression) that complement the information contained in the initial input vector. The method works as a pre-processing step in which the continuous values of the variable to be regressed are discretized into a set of intervals which are then used to define value thresholds. Then classifiers are trained to predict whether the value to be regressed is less than or equal to each of these thresholds. The different outputs of the classifiers are then concatenated in the form of an additional vector of variables that enriches the initial vector of the regression problem. The implemented system can thus be considered as a generic pre-processing tool. We tested the proposed enrichment method with 5 types of regressors and evaluated it in 33 regression datasets. Our experimental results confirm the interest of the approach.

Standard methods for detecting discontinuities in conditional means are not applicable to outcomes that are complex, non-Euclidean objects like distributions, networks, or covariance matrices. This article develops a nonparametric test for jumps in conditional means when outcomes lie in a non-Euclidean metric space. Using local Fr\'echet regressionx2014which generalizes standard regression to metric-space valued datax2014the method estimates a mean path on either side of a candidate cutoff, extending existing k-sample tests to a flexible regression setting. Key theoretical contributions include a central limit theorem for the local estimator of the conditional Fr\'echet variance and the asymptotic validity and consistency of the proposed test. Simulations confirm nominal size control and robust power in finite samples. Two applications demonstrate the method's value by revealing effects invisible to scalar-based tests. First, I detect a sharp change in work-from-home compositions at Washington State's income threshold for non-compete enforceability during COVID-19, highlighting remote work's role as a bargaining margin. Second, I find that countries restructure their input-output networks after losing preferential US trade access. These findings underscore that analyzing regression functions within their native metric spaces can reveal structural discontinuities that scalar summaries would miss.

Popular approaches for quantifying predictive uncertainty in deep neural networks often involve distributions over weights or multiple models, for instance via Markov Chain sampling, ensembling, or Monte Carlo dropout. These techniques usually incur overhead by having to train multiple model instances or do not produce very diverse predictions. This comprehensive and extensive survey aims to familiarize the reader with an alternative class of models based on the concept of Evidential Deep Learning: For unfamiliar data, they aim to admit "what they don't know", and fall back onto a prior belief. Furthermore, they allow uncertainty estimation in a single model and forward pass by parameterizing distributions over distributions. This survey recapitulates existing works, focusing on the implementation in a classification setting, before surveying the application of the same paradigm to regression. We also reflect on the strengths and weaknesses compared to other existing methods and provide the most fundamental derivations using a unified notation to aid future research.

Databases of electronic health records (EHRs) are increasingly used to inform clinical decisions. Machine learning methods can find patterns in EHRs that are predictive of future adverse outcomes. However, statistical models may be built upon patterns of health-seeking behavior that vary across patient subpopulations, leading to poor predictive performance when training on one patient population and predicting on another. This note proposes two tests to better measure and understand model generalization. We use these tests to compare models derived from two data sources: (i) historical medical records, and (ii) electrocardiogram (EKG) waveforms. In a predictive task, we show that EKG-based models can be more stable than EHR-based models across different patient populations.

We investigate the theoretical foundations of classifier-free guidance (CFG). CFG is the dominant method of conditional sampling for text-to-image diffusion models, yet unlike other aspects of diffusion, it remains on shaky theoretical footing. In this paper, we disprove common misconceptions, by showing that CFG interacts differently with DDPM (Ho et al., 2020) and DDIM (Song et al., 2021), and neither sampler with CFG generates the gamma-powered distribution p(x|c)^gamma p(x)^{1-gamma}. Then, we clarify the behavior of CFG by showing that it is a kind of predictor-corrector method (Song et al., 2020) that alternates between denoising and sharpening, which we call predictor-corrector guidance (PCG). We prove that in the SDE limit, CFG is actually equivalent to combining a DDIM predictor for the conditional distribution together with a Langevin dynamics corrector for a gamma-powered distribution (with a carefully chosen gamma). Our work thus provides a lens to theoretically understand CFG by embedding it in a broader design space of principled sampling methods.

Machine learning (ML) holds great potential for accurately forecasting treatment outcomes over time, which could ultimately enable the adoption of more individualized treatment strategies in many practical applications. However, a significant challenge that has been largely overlooked by the ML literature on this topic is the presence of informative sampling in observational data. When instances are observed irregularly over time, sampling times are typically not random, but rather informative -- depending on the instance's characteristics, past outcomes, and administered treatments. In this work, we formalize informative sampling as a covariate shift problem and show that it can prohibit accurate estimation of treatment outcomes if not properly accounted for. To overcome this challenge, we present a general framework for learning treatment outcomes in the presence of informative sampling using inverse intensity-weighting, and propose a novel method, TESAR-CDE, that instantiates this framework using Neural CDEs. Using a simulation environment based on a clinical use case, we demonstrate the effectiveness of our approach in learning under informative sampling.

Scaling data and compute is critical to the success of machine learning. However, scaling demands predictability: we want methods to not only perform well with more compute or data, but also have their performance be predictable from small-scale runs, without running the large-scale experiment. In this paper, we show that value-based off-policy RL methods are predictable despite community lore regarding their pathological behavior. First, we show that data and compute requirements to attain a given performance level lie on a Pareto frontier, controlled by the updates-to-data (UTD) ratio. By estimating this frontier, we can predict this data requirement when given more compute, and this compute requirement when given more data. Second, we determine the optimal allocation of a total resource budget across data and compute for a given performance and use it to determine hyperparameters that maximize performance for a given budget. Third, this scaling behavior is enabled by first estimating predictable relationships between hyperparameters, which is used to manage effects of overfitting and plasticity loss unique to RL. We validate our approach using three algorithms: SAC, BRO, and PQL on DeepMind Control, OpenAI gym, and IsaacGym, when extrapolating to higher levels of data, compute, budget, or performance.

In this paper, we propose a dimensionless anomaly detection method for multivariate streams. Our method is independent of the unit of measurement for the different stream channels, therefore dimensionless. We first propose the variance norm, a generalisation of Mahalanobis distance to handle infinite-dimensional feature space and singular empirical covariance matrix rigorously. We then combine the variance norm with the path signature, an infinite collection of iterated integrals that provide global features of streams, to propose SigMahaKNN, a method for anomaly detection on (multivariate) streams. We show that SigMahaKNN is invariant to stream reparametrisation, stream concatenation and has a graded discrimination power depending on the truncation level of the path signature. We implement SigMahaKNN as an open-source software, and perform extensive numerical experiments, showing significantly improved anomaly detection on streams compared to isolation forest and local outlier factors in applications ranging from language analysis, hand-writing analysis, ship movement paths analysis and univariate time-series analysis.

The fundamental theorem behind financial markets is that stock prices are intrinsically complex and stochastic. One of the complexities is the volatility associated with stock prices. Volatility is a tendency for prices to change unexpectedly [1]. Price volatility is often detrimental to the return economics, and thus, investors should factor it in whenever making investment decisions, choices, and temporal or permanent moves. It is, therefore, crucial to make necessary and regular short and long-term stock price volatility forecasts for the safety and economics of investors returns. These forecasts should be accurate and not misleading. Different models and methods, such as ARCH GARCH models, have been intuitively implemented to make such forecasts. However, such traditional means fail to capture the short-term volatility forecasts effectively. This paper, therefore, investigates and implements a combination of numeric and probabilistic models for short-term volatility and return forecasting for high-frequency trades. The essence is that one-day-ahead volatility forecasts were made with Gaussian Processes (GPs) applied to the outputs of a Numerical market prediction (NMP) model. Firstly, the stock price data from NMP was corrected by a GP. Since it is not easy to set price limits in a market due to its free nature and randomness, a Censored GP was used to model the relationship between the corrected stock prices and returns. Forecasting errors were evaluated using the implied and estimated data.

This paper introduces a novel approach to financial risk analysis that does not rely on traditional price and market data, instead using market news to model assets as distributions over a metric space of risk factors. By representing asset returns as integrals over the scalar field of these risk factors, we derive the covariance structure between asset returns. Utilizing encoder-only language models to embed this news data, we explore the relationships between asset return distributions through the concept of Energy Distance, establishing connections between distributional differences and excess returns co-movements. This data-agnostic approach provides new insights into portfolio diversification, risk management, and the construction of hedging strategies. Our findings have significant implications for both theoretical finance and practical risk management, offering a more robust framework for modelling complex financial systems without depending on conventional market data.

In this paper I investigate the effect of random seed selection on the accuracy when using popular deep learning architectures for computer vision. I scan a large amount of seeds (up to 10^4) on CIFAR 10 and I also scan fewer seeds on Imagenet using pre-trained models to investigate large scale datasets. The conclusions are that even if the variance is not very large, it is surprisingly easy to find an outlier that performs much better or much worse than the average.

Predictive multiplicity refers to the phenomenon in which classification tasks may admit multiple competing models that achieve almost-equally-optimal performance, yet generate conflicting outputs for individual samples. This presents significant concerns, as it can potentially result in systemic exclusion, inexplicable discrimination, and unfairness in practical applications. Measuring and mitigating predictive multiplicity, however, is computationally challenging due to the need to explore all such almost-equally-optimal models, known as the Rashomon set, in potentially huge hypothesis spaces. To address this challenge, we propose a novel framework that utilizes dropout techniques for exploring models in the Rashomon set. We provide rigorous theoretical derivations to connect the dropout parameters to properties of the Rashomon set, and empirically evaluate our framework through extensive experimentation. Numerical results show that our technique consistently outperforms baselines in terms of the effectiveness of predictive multiplicity metric estimation, with runtime speedup up to 20times sim 5000times. With efficient Rashomon set exploration and metric estimation, mitigation of predictive multiplicity is then achieved through dropout ensemble and model selection.

Variational approaches based on neural networks are showing promise for estimating mutual information (MI) between high dimensional variables. However, they can be difficult to use in practice due to poorly understood bias/variance tradeoffs. We theoretically show that, under some conditions, estimators such as MINE exhibit variance that could grow exponentially with the true amount of underlying MI. We also empirically demonstrate that existing estimators fail to satisfy basic self-consistency properties of MI, such as data processing and additivity under independence. Based on a unified perspective of variational approaches, we develop a new estimator that focuses on variance reduction. Empirical results on standard benchmark tasks demonstrate that our proposed estimator exhibits improved bias-variance trade-offs on standard benchmark tasks.

In modern neural networks like Transformers, linear layers require significant memory to store activations during backward pass. This study proposes a memory reduction approach to perform backpropagation through linear layers. Since the gradients of linear layers are computed by matrix multiplications, we consider methods for randomized matrix multiplications and demonstrate that they require less memory with a moderate decrease of the test accuracy. Also, we investigate the variance of the gradient estimate induced by the randomized matrix multiplication. We compare this variance with the variance coming from gradient estimation based on the batch of samples. We demonstrate the benefits of the proposed method on the fine-tuning of the pre-trained RoBERTa model on GLUE tasks.

The Kov\'ats Retention index (RI) is a quantity measured using gas chromatography and commonly used in the identification of chemical structures. Creating libraries of observed RI values is a laborious task, so we explore the use of a deep neural network for predicting RI values from structure for standard semipolar columns. This network generated predictions with a mean absolute error of 15.1 and, in a quantification of the tail of the error distribution, a 95th percentile absolute error of 46.5. Because of the Artificial Intelligence Retention Indices (AIRI) network's accuracy, it was used to predict RI values for the NIST EI-MS spectral libraries. These RI values are used to improve chemical identification methods and the quality of the library. Estimating uncertainty is an important practical need when using prediction models. To quantify the uncertainty of our network for each individual prediction, we used the outputs of an ensemble of 8 networks to calculate a predicted standard deviation for each RI value prediction. This predicted standard deviation was corrected to follow the error between observed and predicted RI values. The Z scores using these predicted standard deviations had a standard deviation of 1.52 and a 95th percentile absolute Z score corresponding to a mean RI value of 42.6.

Recently, channel-independent methods have achieved state-of-the-art performance in multivariate time series (MTS) forecasting. Despite reducing overfitting risks, these methods miss potential opportunities in utilizing channel dependence for accurate predictions. We argue that there exist locally stationary lead-lag relationships between variates, i.e., some lagged variates may follow the leading indicators within a short time period. Exploiting such channel dependence is beneficial since leading indicators offer advance information that can be used to reduce the forecasting difficulty of the lagged variates. In this paper, we propose a new method named LIFT that first efficiently estimates leading indicators and their leading steps at each time step and then judiciously allows the lagged variates to utilize the advance information from leading indicators. LIFT plays as a plugin that can be seamlessly collaborated with arbitrary time series forecasting methods. Extensive experiments on six real-world datasets demonstrate that LIFT improves the state-of-the-art methods by 5.5% in average forecasting performance. Our code is available at https://github.com/SJTU-Quant/LIFT.

Conventional wisdom suggests that autoregressive models are used to process discrete data. When applied to continuous modalities such as visual data, Visual AutoRegressive modeling (VAR) typically resorts to quantization-based approaches to cast the data into a discrete space, which can introduce significant information loss. To tackle this issue, we introduce a Continuous VAR framework that enables direct visual autoregressive generation without vector quantization. The underlying theoretical foundation is strictly proper scoring rules, which provide powerful statistical tools capable of evaluating how well a generative model approximates the true distribution. Within this framework, all we need is to select a strictly proper score and set it as the training objective to optimize. We primarily explore a class of training objectives based on the energy score, which is likelihood-free and thus overcomes the difficulty of making probabilistic predictions in the continuous space. Previous efforts on continuous autoregressive generation, such as GIVT and diffusion loss, can also be derived from our framework using other strictly proper scores. Source code: https://github.com/shaochenze/EAR.

We present a new distribution-free conformal prediction algorithm for sequential data (e.g., time series), called the sequential predictive conformal inference (SPCI). We specifically account for the nature that time series data are non-exchangeable, and thus many existing conformal prediction algorithms are not applicable. The main idea is to adaptively re-estimate the conditional quantile of non-conformity scores (e.g., prediction residuals), upon exploiting the temporal dependence among them. More precisely, we cast the problem of conformal prediction interval as predicting the quantile of a future residual, given a user-specified point prediction algorithm. Theoretically, we establish asymptotic valid conditional coverage upon extending consistency analyses in quantile regression. Using simulation and real-data experiments, we demonstrate a significant reduction in interval width of SPCI compared to other existing methods under the desired empirical coverage.

Real-life applications of deep neural networks are hindered by their unsteady predictions when faced with noisy inputs and adversarial attacks. The certified radius in this context is a crucial indicator of the robustness of models. However how to design an efficient classifier with an associated certified radius? Randomized smoothing provides a promising framework by relying on noise injection into the inputs to obtain a smoothed and robust classifier. In this paper, we first show that the variance introduced by the Monte-Carlo sampling in the randomized smoothing procedure estimate closely interacts with two other important properties of the classifier, i.e. its Lipschitz constant and margin. More precisely, our work emphasizes the dual impact of the Lipschitz constant of the base classifier, on both the smoothed classifier and the empirical variance. To increase the certified robust radius, we introduce a different way to convert logits to probability vectors for the base classifier to leverage the variance-margin trade-off. We leverage the use of Bernstein's concentration inequality along with enhanced Lipschitz bounds for randomized smoothing. Experimental results show a significant improvement in certified accuracy compared to current state-of-the-art methods. Our novel certification procedure allows us to use pre-trained models with randomized smoothing, effectively improving the current certification radius in a zero-shot manner.

Recommender systems widely use implicit feedback such as click data because of its general availability. Although the presence of clicks signals the users' preference to some extent, the lack of such clicks does not necessarily indicate a negative response from the users, as it is possible that the users were not exposed to the items (positive-unlabeled problem). This leads to a difficulty in predicting the users' preferences from implicit feedback. Previous studies addressed the positive-unlabeled problem by uniformly upweighting the loss for the positive feedback data or estimating the confidence of each data having relevance information via the EM-algorithm. However, these methods failed to address the missing-not-at-random problem in which popular or frequently recommended items are more likely to be clicked than other items even if a user does not have a considerable interest in them. To overcome these limitations, we first define an ideal loss function to be optimized to realize recommendations that maximize the relevance and propose an unbiased estimator for the ideal loss. Subsequently, we analyze the variance of the proposed unbiased estimator and further propose a clipped estimator that includes the unbiased estimator as a special case. We demonstrate that the clipped estimator is expected to improve the performance of the recommender system, by considering the bias-variance trade-off. We conduct semi-synthetic and real-world experiments and demonstrate that the proposed method largely outperforms the baselines. In particular, the proposed method works better for rare items that are less frequently observed in the training data. The findings indicate that the proposed method can better achieve the objective of recommending items with the highest relevance.