Estimating treatment effects can assist decision-making in various areas, such as commerce and medicine. One application of the treatment effect estimation is to predict the effect of an advertisement on the purchase result of a customer, known as individual treatment effect (ITE). In online websites, the outcome of an individual can be affected by treatments of other individuals, as people often propagate information with their friends. This is referred to as interference. Prior studies have attempted to model interference for accurate ITE estimation under a static network among individuals. However, the network usually changes over time in real-world applications due to complex social activities among individuals. In this case, the outcomes of individuals can be interfered with not only by treatments for current neighbors but also by past information and treatments for past neighbors, which we refer to as dynamic interference . In this work, we model dynamic interference by developing an architecture to aggregate both the past information of individuals and their neighbors. Specifically, our proposed method contains an attention-based historical aggregation, which models interference received by individuals from previous timestamps, and an attention-based neighbor aggregation, which captures interference received by individuals within every timestamp. Since information about individuals changes over time, we propose a parameter evolution trick to adaptively update the parameters of the model, which enables the model to capture the dynamics effectively. In our experiments on multiple datasets with dynamic interference, our method outperforms existing methods for ITE estimation because they cannot capture dynamic interference, which corroborates the importance of dynamic interference modeling.

Strict proper losses are fundamental loss functions inducing classifiers capable of estimating class probabilities. While practitioners have devised many loss functions, their properness is often unverified. In this paper, we identify several losses as improper, calling into question the validity of class probability estimates derived from their simplex-projected outputs. Nevertheless, we show that these losses are strictly proper composite with appropriate link functions, allowing predictions to be mapped into true class probabilities. We invent the calmness condition, which we prove suffices to identify that a loss has a strictly proper composite representation, and provide the general form of the inverse link. To further understand proper composite losses, we explore proper composite losses through the framework of property elicitation, revealing a connection between inverse link functions and Bregman projections. Numerical simulations are provided to demonstrate the behavior of proper composite losses and the effectiveness of the inverse link function.

Inverse optimization aims to recover the unknown state in forward optimization after observing a state-outcome pair. This is relevant when we want to identify the underlying state of a system or to design a system with desirable outcomes. Whereas inverse optimization has been investigated in the algorithmic perspective during past two decades, its formulation intimately tied with the principal’s subjective choice of a desirable state—indeed, this is crucial to make the inverse problem well-posed. We go beyond the conventional inverse optimization by building upon prediction market, where multiple agents submit their beliefs until converging to market equilibria. The market equilibria express the crowd consensus on a desirable state, effectively eschewing the subjective design. To this end, we derive a proper scoring rule for prediction market design in the context of inverse optimization.

This paper revisits the online learning approach to inverse linear optimization studied by B{ä}rmann et al. (2017), where the goal is to infer an unknown linear objective function of an agent from sequential observations of the agent’s input-output pairs. First, we provide a simple understanding of the online learning approach through its connection to online convex optimization of \emph{Fenchel–Young losses}. As a byproduct, we present an offline guarantee on the \emph{suboptimality loss}, which measures how well predicted objective vectors explain the agent’s choices, without assuming the optimality of the agent’s choices. Second, assuming that there is a gap between optimal and suboptimal objective values in the agent’s decision problems, we obtain an upper bound independent of the time horizon $T$ on the sum of suboptimality and \emph{estimate losses}, where the latter measures the quality of solutions recommended by predicted objective vectors. Interestingly, our gap-dependent analysis achieves a faster rate than the standard $O(\sqrt{T})$ regret bound by exploiting structures specific to inverse linear optimization, even though neither the loss functions nor their domains possess desirable properties, such as strong convexity.

Predictive coding has been established as a promising neuroscientific theory to describe the mechanism of information processing in the retina or cortex. This theory hypothesises that cortex predicts sensory inputs at various levels of abstraction to minimise prediction errors. Inspired by predictive coding, Chen et al. (2024) proposed another theory, temporal prediction hypothesis, to claim that sequence memory residing in hippocampus has emerged through predicting input signals from the past sensory inputs. Specifically, they supposed that the CA3 predictor in hippocampus creates synaptic delay between input signals, which is compensated by the following CA1 predictor. Though recorded neural activities were replicated based on the temporal prediction hypothesis, its validity has not been fully explored. In this work, we aim to explore the temporal prediction hypothesis from the perspective of self-supervised learning (SSL). Specifically, we focus on non-contrastive learning, which generates two augmented views of an input image and predicts one from another. Non-contrastive learning is intimately related to the temporal prediction hypothesis because the synaptic delay is implicitly created by StopGradient. Building upon a popular non-contrastive learner, SimSiam, we propose PhiNet, an extension of SimSiam to have two predictors explicitly corresponding to the CA3 and CA1, respectively. Through studying the PhiNet model, we discover two findings. First, meaningful data representations emerge in PhiNet more stably than in SimSiam. This is initially supported by our learning dynamics analysis: PhiNet is more robust to the representational collapse. Second, PhiNet adapts more quickly to newly incoming patterns in online and continual learning scenarios. For practitioners, we additionally propose an extension called X-PhiNet integrated with a momentum encoder, excelling in continual learning. All in all, our work reveals that the temporal prediction hypothesis is a reasonable model in terms of the robustness and adaptivity.

The gradient descent (GD) has been one of the most common optimizer in machine learning. In particular, the loss landscape of a neural network is typically sharpened during the initial phase of training, making the training dynamics hover on the edge of stability. This is beyond our standard understanding of GD convergence in the stable regime where arbitrarily chosen stepsize is sufficiently smaller than the edge of stability. Recently, Wu et al. (COLT2024) have showed that GD converges with arbitrary stepsize under linearly separable logistic regression. Although their analysis hinges on the self-bounding property of the logistic loss, which seems to be a cornerstone to establish a modified descent lemma, our pilot study shows that other loss functions without the self-bounding property can make GD converge with arbitrary stepsize. To further understand what property of a loss function matters in GD, we aim to show arbitrary-stepsize GD convergence for a general loss function based on the framework of \emph{Fenchel--Young losses}. We essentially leverage the classical perceptron argument to derive the convergence rate for achieving $\epsilon$-optimal loss, which is possible for a majority of Fenchel--Young losses. Among typical loss functions, the Tsallis entropy achieves the GD convergence rate $T=\Omega(\epsilon^{-1/2})$, and the R{\'e}nyi entropy achieves the far better rate $T=\Omega(\epsilon^{-1/3})$. We argue that these better rate is possible because of \emph{separation margin} of loss functions, instead of the self-bounding property.

In online inverse linear optimization, a learner observes time-varying sets of feasible actions and an agent's optimal actions, selected by solving linear optimization over the feasible actions. The learner sequentially makes predictions of the agent's true linear objective function, and their quality is measured by the *regret*, the cumulative gap between optimal objective values and those achieved by following the learner's predictions. A seminal work by Bärmann et al. (2017) obtained a regret bound of $O(\sqrt{T})$, where $T$ is the time horizon. Subsequently, the regret bound has been improved to $O(n^4 \ln T)$ by Besbes et al. (2021, 2025) and to $O(n \ln T)$ by Gollapudi et al. (2021), where $n$ is the dimension of the ambient space of objective vectors. However, these logarithmic-regret methods are highly inefficient when $T$ is large, as they need to maintain regions specified by $O(T)$ constraints, which represent possible locations of the true objective vector. In this paper, we present the first logarithmic-regret method whose per-round complexity is independent of $T$; indeed, it achieves the best-known bound of $O(n \ln T)$. Our method is strikingly simple: it applies the online Newton step (ONS) to appropriate exp-concave loss functions. Moreover, for the case where the agent's actions are possibly suboptimal, we establish a regret bound of $O(n\ln T + \sqrt{\Delta_T n\ln T})$, where $\Delta_T$ is the cumulative suboptimality of the agent's actions. This bound is achieved by using MetaGrad, which runs ONS with $\Theta(\ln T)$ different learning rates in parallel. We also present a lower bound of $\Omega(n)$, showing that the $O(n\ln T)$ bound is tight up to an $O(\ln T)$ factor.

Abstract Causal inference plays a critical role in decision-making processes about whether to provide treatment to individuals across various domains, such as education, medicine, and e-commerce. One of the fundamental tasks in causal inference is to estimate the individual treatment effect (ITE), which represents the effect of a treatment on an individual outcome. Recently, many studies have focused on estimating ITE from graph data taking into account not only the covariates of units but also connections among them. In such a case, the outcome of a unit can be affected by not only its own covariates and treatment but also those of its neighbors, which is referred to as interference . Existing methods have utilized graph neural networks (GNNs) to capture interference and achieved improvements in estimating ITE on graph data. However, these methods are not computationally efficient and therefore cannot be applied to large graph data. To overcome this problem, we propose a novel method that reduces redundant computation in interference modeling while maintaining the prediction performance of ITE estimation. Our key idea is to model the propagation of interference by aggregating the information of neighbors before training and preserve the aggregated results for training our networks. We conduct intensive experiments on graph data consisting of up to a hundred thousand units and millions of edges. We show that the proposed method achieves superior or comparable performance to the existing GNN-based methods in ITE estimation, while the proposed method can be executed much faster than GNN-based methods.

Among numerous linear approximation methods proposed for optimal transport (OT), tree-based methods appear to be fairly reliable, notably for language processing applications. Inspired by these tree methods, we introduce several greedy heuristics aiming to compute even faster approximations of OT. We first explicitly establish the equivalence between greedy matching and optimal transport for tree metrics, and then we show that tree greedy matching can be reduced to greedy matching on a one-dimensional line. Next, we propose two new greedy-based algorithms in one dimension: the $k$-Greedy and 1D-ICT algorithms. This novel approach provides Wasserstein approximations with accuracy similar to the original tree methods on text datasets while being faster in practice. Finally, these algorithms are applicable beyond tree approximations: using sliced projections of the original data still provides fairly good accuracy while eliminating the need for embedding the data in a fixed and rigid tree structure. This property makes these approaches even more versatile than the original tree OT methods.

This paper studies online structured prediction with full-information feedback. For online multiclass classification, Van der Hoeven (2020) established \emph{finite} surrogate regret bounds, which are independent of the time horizon, by introducing an elegant \emph{exploit-the-surrogate-gap} framework. However, this framework has been limited to multiclass classification primarily because it relies on a classification-specific procedure for converting estimated scores to outputs. We extend the exploit-the-surrogate-gap framework to online structured prediction with \emph{Fenchel–Young losses}, a large family of surrogate losses that includes the logistic loss for multiclass classification as a special case, obtaining finite surrogate regret bounds in various structured prediction problems. To this end, we propose and analyze \emph{randomized decoding}, which converts estimated scores to general structured outputs. Moreover, by applying our decoding to online multiclass classification with the logistic loss, we obtain a surrogate regret bound of $O(\| \bm{U} \|_\mathrm{F}^2)$, where $\bm{U}$ is the best offline linear estimator and $\| \cdot \|_\mathrm{F}$ denotes the Frobenius norm. This bound is tight up to logarithmic factors and improves the previous bound of $O(d\| \bm{U} \|_\mathrm{F}^2)$ due to Van der Hoeven (2020) by a factor of $d$, the number of classes.

The self-attention mechanism prevails in modern machine learning. It has an interesting functionality of adaptively selecting tokens from an input sequence by modulating the degree of attention localization, which many researchers speculate is the basis of the powerful model performance but complicates the underlying mechanism of the learning dynamics. In recent years, mainly two arguments have connected attention localization to the model performances. One is the rank collapse, where the embedded tokens by a self-attention block become very similar across different tokens, leading to a less expressive network. The other is the entropy collapse, where the attention probability approaches non-uniform and entails low entropy, making the learning dynamics more likely to be trapped in plateaus. These two failure modes may apparently contradict each other because the rank and entropy collapses are relevant to uniform and non-uniform attention, respectively. To this end, we characterize the notion of attention localization by the eigenspectrum of query-key parameter matrices and reveal that a small eigenspectrum variance leads attention to be localized. Interestingly, the small eigenspectrum variance prevents both rank and entropy collapse, leading to better model expressivity and trainability.

Gradient descent and its variants are de facto standard algorithms for training machine learning models. As gradient descent is sensitive to its hyperparameters, we need to tune the hyperparameters carefully using a grid search. However, the method is time-consuming, particularly when multiple hyperparameters exist. Therefore, recent studies have analyzed parameter-free methods that adjust the hyperparameters on the fly. However, the existing work is limited to investigations of parameter-free methods for the stepsize, and parameter-free methods for other hyperparameters have not been explored. For instance, although the gradient clipping threshold is a crucial hyperparameter in addition to the stepsize for preventing gradient explosion issues, none of the existing studies have investigated parameter-free methods for clipped gradient descent. Therefore, in this study, we investigate the parameter-free methods for clipped gradient descent. Specifically, we propose Inexact Polyak Stepsize, which converges to the optimal solution without any hyperparameters tuning, and its convergence rate is asymptotically independent of $L$ under $L$-smooth and $(L_0, L_1)$-smooth assumptions of the loss function, similar to that of clipped gradient descent with well-tuned hyperparameters. We numerically validated our convergence results using a synthetic function and demonstrated the effectiveness of our proposed methods using LSTM, Nano-GPT, and T5.

The word embedding space in neural models is skewed, and correcting this can improve task performance. We point out that most approaches for modeling, correcting, and measuring the symmetry of an embedding space implicitly assume that the word frequencies are *uniform*; in reality, word frequencies follow a highly non-uniform distribution, known as *Zipf's law*. Surprisingly, simply performing PCA whitening weighted by the empirical word frequency that follows Zipf's law significantly improves task performance, surpassing established baselines. From a theoretical perspective, both our approach and existing methods can be clearly categorized: word representations are distributed according to an exponential family with either uniform or Zipfian base measures. By adopting the latter approach, we can naturally emphasize informative low-frequency words in terms of their vector norm, which becomes evident from the information-geometric perspective (Oyama et al., EMNLP 2023), and in terms of the loss functions for imbalanced classification (Menon et al. ICLR 2021). Additionally, our theory corroborates that popular natural language processing methods, such as skip-gram negative sampling (Mikolov et al., NIPS 2013), WhiteningBERT (Huang et al., Findings of EMNLP 2021), and headless language models (Godey et al., ICLR 2024), work well just because their word embeddings encode the empirical word frequency into the underlying probabilistic model.

Monolingual word alignment is crucial to model semantic interactions between sentences.In particular, null alignment, a phenomenon in which words have no corresponding counterparts, is pervasive and critical in handling semantically divergent sentences.Identification of null alignment is useful on its own to reason about the semantic similarity of sentences by indicating there exists information inequality.To achieve unbalanced word alignment that values both alignment and null alignment, this study shows that the family of optimal transport (OT), i.e., balanced, partial, and unbalanced OT, are natural and powerful approaches even without tailor-made techniques.Our extensive experiments covering unsupervised and supervised settings indicate that our generic OT-based alignment methods are competitive against the state-of-the-arts specially designed for word alignment, remarkably on challenging datasets with high null alignment frequencies.

Proper losses (or proper scoring rules) have been used for over half a century to elicit users’ subjective probability from the observations. In the recent machine learning community, we often tackle downstream tasks such as classification and bipartite ranking with the elicited probabilities. Here, we engage in assessing the quality of the elicited probabilities with different proper losses, which can be characterized by surrogate regret bounds to describe the convergence speed of an estimated probability to the optimal one when optimizing a proper loss. This work contributes to a sharp analysis of surrogate regret bounds in two ways. First, we provide general surrogate regret bounds for proper losses measured by the $L^1$ distance. This abstraction eschews a tailor-made analysis of each downstream task and delineates how universally a loss function operates. Our analysis relies on a classical mathematical tool known as the moduli of convexity, which is of independent interest per se. Second, we evaluate the surrogate regret bounds with polynomials to identify the quantitative convergence rate. These devices enable us to compare different losses, with which we can confirm that the lower bound of the surrogate regret bounds is $\Omega(\epsilon^{1/2})$ for popular loss functions.

Recently proposed large-scale text-to-image generative models such as DALL•E 2 [47], Midjourney [42], and StableDiffusion [51] can generate high-quality and realistic images from users’ prompts. Not limited to the research community, ordinary Internet users enjoy these generative models, and consequently, a tremendous amount of generated images have been shared on the Internet. Meanwhile, today’s success of deep learning in the computer vision field owes a lot to images collected from the Internet. These trends lead us to a research question: "will such generated images impact the quality of future datasets and the performance of computer vision models positively or negatively?" This paper empirically answers this question by simulating contamination. Namely, we generate ImageNet-scale and COCO-scale datasets using a state-of-the-art generative model and evaluate models trained with "contaminated" datasets on various tasks, including image classification and image generation. Throughout experiments, we conclude that generated images negatively affect downstream performance, while the significance depends on tasks and the amount of generated images. The generated datasets and the codes for experiments will be publicly released for future research. Generated datasets and source codes are available from https://github.com/moskomule/dataset-contamination.

Decentralized learning has recently been attracting increasing attention for its applications in parallel computation and privacy preservation. Many recent studies stated that the underlying network topology with a faster consensus rate (a.k.a. spectral gap) leads to a better convergence rate and accuracy for decentralized learning. However, a topology with a fast consensus rate, e.g., the exponential graph, generally has a large maximum degree, which incurs significant communication costs. Thus, seeking topologies with both a fast consensus rate and small maximum degree is important. In this study, we propose a novel topology combining both a fast consensus rate and small maximum degree called the Base-$\left(k+1\right)$ Graph. Unlike the existing topologies, the Base-$\left(k+1\right)$ Graph enables all nodes to reach the exact consensus after a finite number of iterations for any number of nodes and maximum degree $k$. Thanks to this favorable property, the Base-$\left(k+1\right)$ Graph endows Decentralized SGD (DSGD) with both a faster convergence rate and more communication efficiency than the exponential graph. We conducted experiments with various topologies, demonstrating that the Base-$\left(k+1\right)$ Graph enables various decentralized learning methods to achieve higher accuracy with better communication efficiency than the existing topologies. Our code is available at https://github.com/yukiTakezawa/BaseGraph.

Similarity learning is a general problem to elicit useful representations by predicting the relationship between a pair of patterns. This problem is related to various important preprocessing tasks such as metric learning, kernel learning, and contrastive learning. A classifier built upon the representations is expected to perform well in downstream classification; however, little theory has been given in literature so far and thereby the relationship between similarity and classification has remained elusive. Therefore, we tackle a fundamental question: can similarity information provably leads a model to perform well in downstream classification? In this paper, we reveal that a product-type formulation of similarity learning is strongly related to an objective of binary classification. We further show that these two different problems are explicitly connected by an excess risk bound. Consequently, our results elucidate that similarity learning is capable of solving binary classification by directly eliciting a decision boundary.

Contrastive representation learning encourages data representation to make semantically similar pairs closer than randomly drawn negative samples, which has been successful in various domains such as vision, language, and graphs. Recent theoretical studies have attempted to explain the benefit of the large negative sample size by upper-bounding the downstream classification loss with the contrastive loss. However, the previous surrogate bounds have two drawbacks: they are only legitimate for a limited range of negative sample sizes and prohibitively large even within that range. Due to these drawbacks, there still does not exist a consensus on how negative sample size theoretically correlates with downstream classification performance. Following the simplified setting where positive pairs are drawn from the true distribution (not generated by data augmentation; as supposed in previous studies), this study establishes surrogate upper and lower bounds for the downstream classification loss for all negative sample sizes that best explain the empirical observations on the negative sample size in the earlier studies. Our bounds suggest that the contrastive loss can be viewed as a surrogate objective of the downstream loss and larger negative sample sizes improve downstream classification because the surrogate gap between contrastive and supervised losses decays. We verify that our theory is consistent with experiments on synthetic, vision, and language datasets.

We study class-posterior probability estimation (CPE) for binary responses where one class has much fewer data than the other. For example, events such as species co-occurrence in ecology and wars in political science are often much rarer than non-events. Logistic regression has been widely used for CPE, while it tends to underestimate the probability of rare events. Its main drawback is symmetry of the logit link—symmetric links can be misled by small and imbalanced samples because it is more incentivized to overestimate the majority class with finite samples. Parametric skewed links have been proposed to overcome this limitation, but their estimation usually results in nonconvex optimization unlike the logit link. Such nonconvexity is knotty not only from the computational viewpoint but also in terms of the parameter identifiability. In this paper, we provide a procedure to derive a convex loss for a skewed link based on the recently proposed Fenchel-Young losses. The derived losses are always convex and have a nice property suitable for class imbalance. The simulation shows the practicality of the derived losses.

Pairwise similarities and dissimilarities between data points are often obtained more easily than full labels of data in real-world classification problems. To make use of such pairwise information, an empirical risk minimization approach has been proposed, where an unbiased estimator of the classification risk is computed from only pairwise similarities and unlabeled data. However, this approach has not yet been able to handle pairwise dissimilarities. Semisupervised clustering methods can incorporate both similarities and dissimilarities into their framework; however, they typically require strong geometrical assumptions on the data distribution such as the manifold assumption, which may cause severe performance deterioration. In this letter, we derive an unbiased estimator of the classification risk based on all of similarities and dissimilarities and unlabeled data. We theoretically establish an estimation error bound and experimentally demonstrate the practical usefulness of our empirical risk minimization method.

Complex classification performance metrics such as the F-measure and Jaccard index are often used, in order to handle class-imbalanced cases such as information retrieval and image segmentation. These performance metrics are not decomposable, that is, they cannot be expressed in a per-example manner, which hinders a straightforward application of M-estimation widely used in supervised learning. In this paper, we consider linear-fractional metrics, which are a family of classification performance metrics that encompasses many standard ones such as the F-measure and Jaccard index, and propose methods to directly maximize performances under those metrics. A clue to tackle their direct optimization is a calibrated surrogate utility, which is a tractable lower bound of the true utility function representing a given metric. We characterize sufficient conditions which make the surrogate maximization coincide with the maximization of the true utility. Simulation results on benchmark datasets validate the effectiveness of our calibrated surrogate maximization especially if the sample sizes are extremely small.

Adversarially robust classification seeks a classifier that is insensitive to adversarial perturbations of test patterns. This problem is often formulated via a minimax objective, where the target loss is the worst-case value of the 0-1 loss subject to a bound on the size of perturbation. Recent work has proposed convex surrogates for the adversarial 0-1 loss, in an effort to make optimization more tractable. In this work, we consider the question of which surrogate losses are \emph{calibrated} with respect to the adversarial 0-1 loss, meaning that minimization of the former implies minimization of the latter. We show that no convex surrogate loss is calibrated with respect to the adversarial 0-1 loss when restricted to the class of linear models. We further introduce a class of nonconvex losses and offer necessary and sufficient conditions for losses in this class to be calibrated.

Unsupervised domain adaptation is the problem setting where data generating distributions in the source and target domains are different and labels in the target domain are unavailable. An important question in unsupervised domain adaptation is how to measure the difference between the source and target domains. Existing discrepancy measures for unsupervised domain adaptation either require high computation costs or have no theoretical guarantee. To mitigate these problems, this paper proposes a novel discrepancy measure called source-guided discrepancy (S-disc), which exploits labels in the source domain unlike the existing ones. As a consequence, S-disc can be computed efficiently with a finitesample convergence guarantee. In addition, it is shown that S-disc can provide a tighter generalization error bound than the one based on an existing discrepancy measure. Finally, experimental results demonstrate the advantages of S-disc over the existing discrepancy measures.

Imitation learning (IL) aims to learn an optimal policy from demonstrations. However, such demonstrations are often imperfect since collecting optimal ones is costly. To effectively learn from imperfect demonstrations, we propose a novel approach that utilizes confidence scores, which describe the quality of demonstrations. More specifically, we propose two confidence-based IL methods, namely two-step importance weighting IL (2IWIL) and generative adversarial IL with imperfect demonstration and confidence (IC-GAIL). We show that confidence scores given only to a small portion of sub-optimal demonstrations significantly improve the performance of IL both theoretically and empirically.

Supervised learning needs a huge amount of labeled data, which can be a big bottleneck under the situation where there is a privacy concern or labeling cost is high. To overcome this problem, we propose a new weakly-supervised learning setting where only similar (S) data pairs (two examples belong to the same class) and unlabeled (U) data points are needed instead of fully labeled data, which is called SU classification. We show that an unbiased estimator of the classification risk can be obtained only from SU data, and the estimation error of its empirical risk minimizer achieves the optimal parametric convergence rate. Finally, we demonstrate the effectiveness of the proposed method through experiments.