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 Performance Analysis


Ridge Boosting is Both Robust and Efficient

Neural Information Processing Systems

Estimators in statistics and machine learning must typically trade off between efficiency, having low variance for a fixed target, and distributional robustness, such as multiaccuracy, or having low bias over a range of possible targets. In this paper, we consider a simple estimator, ridge boosting: starting with any initial predictor, perform a single boosting step with (kernel) ridge regression. Surprisingly, we show that ridge boosting simultaneously achieves both efficiency and distributional robustness: for target distribution shifts that lie within an RKHS unit ball, this estimator maintains low bias across all such shifts and has variance at the semiparametric efficiency bound for each target. In addition to bridging otherwise distinct research areas, this result has immediate practical value. Since ridge boosting uses only data from the source distribution, researchers can train a single model to obtain both robust and efficient estimates for multiple target estimands at the same time, eliminating the need to fit separate semiparametric efficient estimators for each target. We assess this approach through simulations and an application estimating the age profile of retirement income.


Sampling 3DMolecular Conformers with Diffusion Transformers

Neural Information Processing Systems

Diffusion Transformers (DiTs) have demonstrated strong performance in generative modeling, particularly in image synthesis, making them a compelling choice for molecular conformer generation. However, applying DiTs to molecules introduces novel challenges, such as integrating discrete molecular graph information with continuous 3D geometry, handling Euclidean symmetries, and designing conditioning mechanisms that generalize across molecules of varying sizes and structures. We propose DiTMC, a framework that adapts DiTs to address these challenges through a modular architecture that separates the processing of 3D coordinates from conditioning on atomic connectivity. To this end, we introduce two complementary graph-based conditioning strategies that integrate seamlessly with the DiT architecture. These are combined with different attention mechanisms, including both standard non-equivariant and SO(3)-equivariant formulations, enabling flexible control over the trade-off between between accuracy and computational efficiency. Experiments on standard conformer generation benchmarks (GEOMQM9, -DRUGS, -XL) demonstrate that DiTMC achieves state-of-the-art precision and physical validity. Our results highlight how architectural choices and symmetry priors affect sample quality and efficiency, suggesting promising directions for large-scale generative modeling of molecular structures.


Meta-Learning an In-Context Transformer Model of Human Higher Visual Cortex

Neural Information Processing Systems

Understanding functional representations within higher visual cortex is a fundamental question in computational neuroscience. While artificial neural networks pretrained on large-scale datasets exhibit striking representational alignment with human neural responses, learning image-computable models of visual cortex relies on individual-level, large-scale fMRI datasets. The necessity for expensive, time-intensive, and often impractical data acquisition limits the generalizability of encoders to new subjects and stimuli. BraInCoRL uses incontext learning to predict voxelwise neural responses from few-shot examples without any additional finetuning for novel subjects and stimuli.


Multimodal Causal Reasoning for UAVObject Detection

Neural Information Processing Systems

Unmanned Aerial Vehicle (UAV) object detection faces significant challenges due to complex environmental conditions and different imaging conditions. These factors introduce significant changes in scale and appearance, particularly for small objects that occupy limited pixels and exhibit limited information, complicating detection tasks. To address these challenges, we propose a Multimodel Causal Reasoning framework based on YOLO backbone for UAVObject Detection (MCR-UOD). The key idea is to use the backdoor adjustment to discover the condition-invariant object representation for easy detection. Specifically, the YOLO backbone is first adjusted to incorporate the pre-trained vision-language model.


IPAD Inverse Prompt for and Interpretable LLM Generated Text Detector

Neural Information Processing Systems

Large Language Models (LLMs) have attained human-level fluency in text generation, which complicates the distinguishing between human-written and LLMgenerated texts. This increases the risk of misuse and highlights the need for reliable detectors. Yet, existing detectors exhibit poor robustness on out-of-distribution (OOD) data and attacked data, which is critical for real-world scenarios. Also, they struggle to provide interpretable evidence to support their decisions, thus undermining the reliability. In light of these challenges, we propose IPAD (Inverse Prompt for AIDetection), a novel framework consisting of a Prompt Inverter that identifies predicted prompts that could have generated the input text, and two Distinguishers that examine the probability that the input texts align with the predicted prompts. Empirical evaluations demonstrate that IPAD outperforms the strongest baselines by 9.05% (Average Recall) on in-distribution data, 12.93% (AUROC) on out-of-distribution data, and 5.48% (AUROC) on attacked data. IPAD also performs robustly on structured datasets. Furthermore, an interpretability assessment is conducted to illustrate that IPAD enhances the AI detection trustworthiness by allowing users to directly examine the decision-making evidence, which provides interpretable support for its state-of-the-art detection results.


Machine Unlearning viaTask Simplex Arithmetic

Neural Information Processing Systems

As foundation Vision-Language Models (VLMs) unlock fine-tuning on smaller datasets while leveraging large-scale pre-training data, machine unlearning becomes critical in addressing privacy concerns and regulatory compliance. Task vector, representing the difference between parameters of models fine-tuned with and without specific data, is a popular retraining-free unlearning strategy. However, we observe that task vectors exhibit substantial sensitivity to various fine-tuning configurations, resulting in unstable unlearning effectiveness that correlates negatively with the prediction-level variance. While aggregating multiple functions (e.g., VLM with classifier) whose parameters are represented by different task vectors reduces function variance and improves unlearning, the computational cost of obtaining numerous task vectors and aggregating functions is computationally high. Thus, in order to capture the space of task vectors induced by diverse fine-tuning strategies, we propose modeling it within the convex hull of (Q 1)-simplex whose vertices represent Q task vectors. Although a function ensemble can be formed by sampling numerous task vectors from such a simplex, we derive a closed-form ensemble of an infinite number of functions whose parameters are uniformly sampled from the simplex, enabling efficient function-level task vector ensembling with enhanced unlearning performance. Extensive experiments and analyses across diverse datasets and scenarios demonstrate the efficacy of our method.


Network two-sample test for block models

Neural Information Processing Systems

We consider the two-sample testing problem for networks, where the goal is to determine whether two sets of networks originated from the same stochastic model. Assuming no vertex correspondence and allowing for different numbers of nodes, we address a fundamental network testing problem that goes beyond simple adjacency matrix comparisons. We adopt the stochastic block model (SBM) for network distributions, due to their interpretability and the potential to approximate more general models. The lack of meaningful node labels and vertex correspondence translate to a graph matching challenge when developing a test for SBMs. We introduce an efficient algorithm to match estimated network parameters, allowing us to properly combine and contrast information within and across samples, leading to a powerful test. We show that the matching algorithm, and the overall test are consistent, under mild conditions on the sparsity of the networks and the sample sizes, and derive a chi-squared asymptotic null distribution for the test.


Anomaly Detection by an Ensemble of Random Pairs of Hyperspheres

Neural Information Processing Systems

Anomaly detection is a crucial task in data mining, focusing on identifying data points that deviate significantly from the main patterns in the data. This paper introduces Anomaly Detection by an Ensemble of Random Pairs of Hyperspheres (ADERH), a new isolation-based technique leveraging two key observations: (i) anomalies are comparatively rare, and (ii) they typically deviate stronger from general patterns than normal data points. Drawing on a δ-separation argument, ADERH constructs an ensemble of multi-scale hyperspheres built upon randomly paired data points to identify anomalies. To address inevitable overlaps between anomalous and normal regions in the feature space, ADERH integrates two complementary concepts: Pitch, which highlights points near hypersphere boundaries, and NDensity, which down-weights hyperspheres centered on sparse (and often anomalous) regions.


Fortifying Time Series: DTW-Certified Robust Anomaly Detection

Neural Information Processing Systems

Time-series anomaly detection is critical for ensuring safety in high-stakes applications, where robustness is a fundamental requirement rather than a mere performance metric. Addressing the vulnerability of these systems to adversarial manipulation is therefore essential. Existing defenses are largely heuristic or provide certified robustness only under ℓp-norm constraints, which are incompatible with time-series data. In particular, ℓp-norm fails to capture the intrinsic temporal structure in time series, causing small temporal distortions to significantly alter the ℓp-norm measures. Instead, the similarity metric Dynamic Time Warping (DTW) is more suitable and widely adopted in the time-series domain, as DTW accounts for temporal alignment and remains robust to temporal variations. To date, however, there has been no certifiable robustness result in this metric that provides guarantees. In this work, we introduce the first DTW-certified robust defense in time-series anomaly detection by adapting the randomized smoothing paradigm. We develop this certificate by bridging the ℓp-norm to DTW distance through a lower-bound transformation.