Machine learning models are often designed to maximize a primary goal, such as accuracy. However, as these models are increasingly used to inform decisions that affect people's lives or well-being, it is often unclear what the real-world repercussions of their deployment might be--making it crucial to understand and manage such repercussions effectively. Models maximizing user engagement on social media platforms, e.g., may inadvertently contribute to the spread of misinformation and content that deepens political polarization. This issue is not limited to social media--it extends to other applications where machine learning-informed decisions can have real-world repercussions, such as education, employment, and lending. Existing methods addressing this issue require prior knowledge or estimates of analytical models describing the relationship between a classifier's predictions and their corresponding repercussions. We introduce THEIA, a novel classification algorithm capable of optimizing a primary objective, such as accuracy, while providing high-confidence guarantees about its potential repercussions. Importantly, THEIA solves the open problem of providing such guarantees based solely on existing data with observations of previous repercussions. We prove that it satisfies constraints on a model's repercussions with high confidence and that it is guaranteed to identify a solution, if one exists, given sufficient data. We empirically demonstrate, using real-life data, that THEIA can identify models that achieve high accuracy while ensuring, with high confidence, that constraints on their repercussions are satisfied.

Foundation models for time series analysis (TSA) have attracted significant attention. However, challenges such as training data scarcity and imbalance continue to hinder their development. Inspired by complex dynamic system theories, we design a series-symbol data generation mechanism, enabling the unrestricted creation of high-quality time series data paired with corresponding symbolic expressions. To leverage series-symbol data pairs with strong correlations, we develop SymTime, a pre-trained foundation model for enhancing time series representation using symbolic information. SymTime demonstrates competitive performance across five major TSA tasks when fine-tunes with downstream tasks, rivaling foundation models pre-trained on real-world datasets. This approach underscores the potential of series-symbol data generation and pretraining mechanisms in overcoming data scarcity and enhancing task performance.

Protein structure prediction models are now capable of generating accurate 3D structural hypotheses from sequence alone. However, they routinely fail to capture the conformational diversity of dynamic biomolecular complexes, often requiring heuristic MSA subsampling approaches for generating alternative states. In parallel, cryo-electron microscopy (cryo-EM) has emerged as a powerful tool for imaging near-native structural heterogeneity, but is challenged by arduous pipelines to transform raw experimental data into atomic models. Here, we bridge the gap between these modalities, combining cryo-EM density maps with the rich sequence and biophysical priors learned by protein structure prediction models. Our method, CryoBoltz, guides the sampling trajectory of a pretrained biomolecular structure prediction model using both global and local structural constraints derived from density maps, driving predictions towards conformational states consistent with the experimental data. We demonstrate that this flexible yet powerful inferencetime approach allows us to build atomic models into heterogeneous cryo-EM maps across a variety of dynamic biomolecular systems including transporters and antibodies.

Vision-language models (VLMs) have made great strides in addressing temporal understanding tasks, which involve characterizing visual changes across a sequence of images. However, recent works have suggested that when making predictions, VLMs may rely on static feature biases, such as background or object features, rather than dynamic visual changes. Static feature biases are a type of shortcut and can contribute to systematic prediction errors on downstream tasks; as a result, identifying and characterizing error-inducing static feature biases is critical prior to real-world model deployment. Existing approaches for identifying such systematic failure modes in trained models (i) are typically designed for nontemporal settings and (ii) are challenging to evaluate in temporal settings due to the lack of quantitative evaluation frameworks. In this work, we address these challenges by introducing TROVE, an automated approach for discovering errorinducing static feature biases learned by temporal VLMs. Given a trained VLM and an annotated validation dataset associated with a downstream classification task, TROVE extracts candidate static features from the dataset and scores each feature by (i) the effect of the feature on classification errors as well as (ii) the extent to which the VLM relies on the feature when making predictions. In order to quantitatively evaluate TROVE, we introduce an evaluation framework consisting of 101 trained temporal VLMs paired with ground-truth annotations for learned static feature biases. We use this framework to demonstrate that TROVE can accurately identify error-inducing static feature biases in VLMs, achieving a 28.6% improvement over the closest baseline. Finally, we apply TROVE to 7 off-the-shelf VLMs and 2 temporal understanding tasks, surfacing previouslyunknown static feature biases and demonstrating that knowledge of learned biases can aid in improving model performance at test time.

The influence function (IF) of a statistical functional is the Riesz representer of its derivative, also known as its first variation and Fisher-Rao gradient. It is a key object for numerical optimization over probability measures, semiparametric efficiency theory, standard constructions of efficient estimators, and an arsenal of inference methods for these estimators. Yet, deriving the IF analytically is often an obstruction for practitioners. To automate this task, we develop a novel spectral representation of the IF that lends itself to a low-rank functional estimator in a reproducing kernel Hilbert space (rkHs). Our estimator (i) does not require analytic derivations by the user, (ii) relies on kernel Principal Component Analysis and numerical pathwise derivatives along these components. We present the derivation of the representation and prove consistency of the low-rank rkHs estimator.

Selecting a compact subset of visual instruction-following data has emerged as an effective way to align large multimodal models with human intentions while avoiding the high cost of full-dataset training. Yet we observe that both full-data training and existing state-of-the-art data selection methods tend to inherit underlying dataset biases such as position bias and spurious correlations, leading to biased model behaviors. To address this issue, we introduce ARDS, a robustness-aware targeted visual instruction-selection framework that explicitly mitigates these weaknesses, sidestepping the need for access to downstream data or time-consuming gradient computation. Specifically, we first identify the worst-case evaluation subgroups through visual and textual task-specific perturbations. The robust training mixture is then constructed by prioritizing samples that are semantically closer to these subgroups in a rich multimodal embedding space. Extensive experiments demonstrate that ARDS substantially boosts both robustness and data efficiency for visual instruction tuning. We also showcase that the robust mixtures produced with a smaller model transfer effectively to larger architectures. Our code and selected datasets that have been demonstrated transferable across models are available at https://github.com/xyang583/ARDS.

Gradient-based optimization methods have shown remarkable empirical success, yet their theoretical generalization properties remain only partially understood. In this paper, we establish a generalization bound for gradient flow that aligns with the classical Rademacher complexity bounds for kernel methods-specifically those based on the RKHS norm and kernel trace-through a data-dependent kernel called the loss path kernel (LPK).

We address the challenge of point cloud registration using color information, where traditional methods relying solely on geometric features often struggle in lowoverlap and incomplete scenarios. To overcome these limitations, we propose GeGS-PCR, a novel two-stage method that combines geometric, color, and Gaussian information for robust registration. Our approach incorporates a dedicated color encoder that enhances color features by extracting multi-level geometric and color data from the original point cloud. We introduce the Geometric-3DGS module, which encodes the local neighborhood information of colored superpoints to ensure a globally invariant geometric-color context. Leveraging LORA optimization, we maintain high performance while preserving the expressiveness of 3DGS. Additionally, fast differentiable rendering is utilized to refine the registration process, leading to improved convergence. To further enhance performance, we propose a joint photometric loss that exploits both geometric and color features. This enables strong performance in challenging conditions with extremely low point cloud overlap.

Neural collapse (NC) and its multi-layer variant, deep neural collapse (DNC), describe a structured geometry that occurs in the features and weights of trained deep networks. Recent theoretical work by Sukenik et al. using a deep unconstrained feature model (UFM) suggests that DNC is suboptimal under mean squared error (MSE) loss. They heuristically argue that this is due to low-rank bias induced by L2 regularization. In this work, we extend this result to deep UFMs trained with cross-entropy loss, showing that high-rank structures--including DNC--are not generally optimal. We characterize the associated low-rank bias, proving a fixed bound on the number of non-negligible singular values at global minima as network depth increases. We further analyze the loss surface, demonstrating that DNC is more prevalent in the landscape than other critical configurations, which we argue explains its frequent empirical appearance. Our results are validated through experiments in deep UFMs and deep neural networks.

This paper introduces the Quotient Bayesian Learning Rule, an extension of natural-gradient Bayesian updates to probability models that fall outside the exponential family. Building on the observation that many heavy-tailed and otherwise non-exponential distributions arise as marginals of minimal exponential families, we prove that such marginals inherit a unique Fisher-Rao information geometry via the quotient-manifold construction. Exploiting this geometry, we derive the Quotient Natural Gradient algorithm, which takes steepest-descent steps in the well-structured covering space, thereby guaranteeing parameterization-invariant optimization in the target space. Empirical results on the Student-t distribution confirm that our method converges more rapidly and attains higher-quality solutions than previous variants of the Bayesian Learning Rule.