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 Statistical Learning


Acceleration via silver stepsize on Riemannian manifolds with applications to Wasserstein space

Neural Information Processing Systems

There is extensive literature on accelerating first-order optimization methods in an Euclidean setting. Under which conditions such acceleration is feasible in Riemannian optimization problems is an active area of research. Motivated by the recent success of silver stepsize methods in the Euclidean setting, we undertake a study of such algorithms in the Riemannian setting. We provide the new class of algorithms determined by the choice of vector transport that allows the silver stepsize acceleration on Riemannian manifolds for the function classes associated with the corresponding vector transport. As a core application, we show that our algorithm recovers the standard Wasserstein gradient descent on the 2-Wasserstein space and, as a result, provides the first provable accelerated gradient method for potential functional optimization problems in the Wasserstein space.


33ffc1a4a06e19865ac6cba04c753121-Paper-Conference.pdf

Neural Information Processing Systems

We study which machine learning algorithms have tight generalization bounds with respect to a given collection of population distributions. Our results build on and extend the recent work of Gastpar et al. (2024). First, we present conditions that preclude the existence of tight generalization bounds. Specifically, we show that algorithms that have certain inductive biases that cause them to be unstable do not admit tight generalization bounds. Next, we show that algorithms that are sufficiently loss-stable do have tight generalization bounds. We conclude with a simple characterization that relates the existence of tight generalization bounds to the conditional variance of the algorithm's loss.


The Temporal Graph of Bitcoin Transactions

Neural Information Processing Systems

Since its 2009 genesis block, the Bitcoin network has processed >1.08 billion (B) transactions representing >8.72BBTC, offering rich potential for machine learning (ML); yet, its pseudonymity and obscured flow of funds inherent in its UTxO-based design, have rendered this data largely inaccessible for ML research. Addressing this gap, we present an ML-compatible graph modeling the Bitcoin's economic topology by reconstructing the flow of funds. This temporal, heterogeneous graph encompasses complete transaction history up to block 863000, consisting of >2.4B nodes and >39.72B edges. Additionally, we provide custom sampling methods yielding node and edge feature vectors of sampled communities, tools to load and analyze the Bitcoin graph data within specialized graph databases, and ready-to-use database snapshots. This comprehensive dataset and toolkit empower the ML community to tackle Bitcoin's intricate ecosystem at scale, driving progress in applications such as anomaly detection, address classification, market analysis, and large-scale graph ML benchmarking.


Evaluating multiple models using labeled and unlabeled data

Neural Information Processing Systems

It is difficult to evaluate machine learning classifiers without large labeled datasets, which are often unavailable. In contrast, unlabeled data is plentiful, but not easily used for evaluation. Here, we introduce Semi-Supervised Model Evaluation (SSME), a method that uses both labeled and unlabeled data to evaluate machine learning classifiers. The key idea is to estimate the joint distribution of ground truth labels and classifier scores using a semi-supervised mixture model. The semisupervised mixture model allows SSME to learn from three sources of information: unlabeled data, multiple classifiers, and probabilistic classifier scores. Once fit, the mixture model enables estimation of any metric that is a function of classifier scores and ground truth labels (e.g., accuracy or AUC). We derive theoretical bounds on the error of these estimates, showing that estimation error decreases with the number of classifiers and the amount of unlabeled data. We present experiments in four domains where obtaining large labeled datasets is often impractical: healthcare, content moderation, molecular property prediction, and text classification. Our results demonstrate that SSME estimates performance more accurately than do competing methods, reducing error by 5.1 relative to using labeled data alone and 2.4 relative to the next best method.


Vertical Federated Feature Screening

Neural Information Processing Systems

With the rapid development of the big data era, Vertical Federated Learning (VFL) has been widely applied to enable data collaboration while ensuring privacy protection. However, the ultrahigh dimensionality of features and the sparse data structures inherent in large-scale datasets introduce significant computational complexity. In this paper, we propose the Vertical Federated Feature Screening (VFS) algorithm, which effectively reduces computational, communication, and encryption costs. VFS is a two-stage feature screening procedure that proceeds from coarse to fine: the first stage quickly filters out irrelevant feature groups, followed by a more refined screening of individual features. It significantly reduces the resource demands of downstream tasks such as secure joint modeling or federated feature selection. This efficiency is particularly beneficial in scenarios with ultrahigh feature dimensionality or severe class imbalance in the response variable. The statistical and computational properties of VFS are rigorously established. Numerical simulations and real-world applications demonstrate its superior performance.


Large Language Bayes

Neural Information Processing Systems

Many domain experts do not have the time or expertise to write formal Bayesian models. This paper takes an informal problem description as input, and combines a large language model and a probabilistic programming language to define a joint distribution over formal models, latent variables, and data. A posterior over latent variables follows by conditioning on observed data and integrating over formal models. This presents a challenging inference problem. We suggest an inference recipe that amounts to generating many formal models from the large language model, performing approximate inference on each, and then doing a weighted average. This is justified and analyzed as a combination of self-normalized importance sampling, MCMC, and importance-weighted variational inference. Experimentally, this produces sensible predictions from only data and an informal problem description, without the need to specify a formal model.


DesignX: Human-Competitive Algorithm Designer for Black-Box Optimization

Neural Information Processing Systems

Designing effective black-box optimizers is hampered by limited problem-specific knowledge and manual control that spans months for almost every detail. In this paper, we present DesignX, the first automated algorithm design framework that generates an effective optimizer specific to a given black-box optimization problem within seconds. Rooted in the first principles, we identify two key sub-tasks: 1) algorithm structure generation and 2) hyperparameter control. To enable systematic construction, a comprehensive modular algorithmic space is first built, embracing hundreds of algorithm components collected from decades of research. We then introduce a dual-agent reinforcement learning system that collaborates on structural and parametric design through a novel cooperative training objective, enabling large-scale meta-training across 10k diverse instances. Remarkably, through days of autonomous learning, the DesignX-generated optimizers continuously surpass human-crafted optimizers by orders of magnitude, either on synthetic testbed or on realistic optimization scenarios such as Protein-docking, AutoML and UAV path planning. Further in-depth analysis reveals DesignX's capability to discover non-trivial algorithm patterns beyond expert intuition, which, conversely, provides valuable design insights for the optimization community.


Rebalancing Contrastive Alignment with Bottlenecked Semantic Increments in Text-Video Retrieval

Neural Information Processing Systems

Recent progress in text-video retrieval has been largely driven by contrastive learning. However, existing methods often overlook the effect of the modality gap, which causes anchor representations to undergo in-place optimization (i.e., optimization tension) that limits their alignment capacity. Moreover, noisy hard negatives further distort the semantics of anchors. To address these issues, we propose GARE, a Gap-Aware Retrieval framework that introduces a learnable, pair-specific increment ij between text ti and video vj, redistributing gradients to relieve optimization tension and absorb noise. We derive ij via a multivariate first-order Taylor expansion of the InfoNCE loss under a trust-region constraint, showing that it guides updates along locally consistent descent directions. A lightweight neural module conditioned on the semantic gap couples increments across batches for structure-aware correction. Furthermore, we regularize through a variational information bottleneck with relaxed compression, enhancing stability and semantic consistency. Experiments on four benchmarks demonstrate that GARE consistently improves alignment accuracy and robustness, validating the effectiveness of gap-aware tension mitigation.


ffab50f3cad7cb5733ca324e5be20976-Paper-Conference.pdf

Neural Information Processing Systems

The capacity of deep learning models is often large enough to both learn the underlying statistical signal and overfit to noise in the training set. This noise memorization can be harmful especially for data with a low signal-to-noise ratio (SNR), leading to poor generalization. Inspired by prior observations that label noise provides implicit regularization that improves generalization, in this work, we investigate whether introducing label noise to the gradient updates can enhance the test performance of neural network (NN) in the low SNR regime. Specifically, we consider training a two-layer NN with a simple label noise gradient descent (GD) algorithm, in an idealized signal-noise data setting. We prove that adding label noise during training suppresses noise memorization, preventing it from dominating the learning process; consequently, label noise GD enjoys rapid signal growth while the overfitting remains controlled, thereby achieving good generalization despite the low SNR. In contrast, we also show that NN trained with standard GD tends to overfit to noise in the same low SNR setting and establish a non-vanishing lower bound on its test error, thus demonstrating the benefit of introducing label noise in gradient-based training.


Do In Context Learning for Causal Effect Estimation

Neural Information Processing Systems

Causal effect estimation is critical to a range of scientific disciplines. Existing methods for this task either require interventional data, knowledge about the ground-truth causal graph, or rely on assumptions such as unconfoundedness, restricting their applicability in real-world settings. In the domain of tabular machine learning, Prior-data fitted networks (PFNs) have achieved state-of-theart predictive performance, having been pre-trained on synthetic causal data to solve tabular prediction problems via in-context learning. To assess whether this can be transferred to the problem of causal effect estimation, we pre-train PFNs on synthetic data drawn from a wide variety of causal structures, including interventions, to predict interventional outcomes given observational data. Through extensive experiments in synthetic and semi-synthetic settings, we show that our approach allows for the accurate estimation of causal effects without knowledge of the underlying causal graph.