Goto

Collaborating Authors

 Performance Analysis


Failure Prediction at Runtime for Generative Robot Policies

Neural Information Processing Systems

Imitation learning (IL) with generative models, such as diffusion and flow matching, has enabled robots to perform complex, long-horizon tasks. However, distribution shifts from unseen environments or compounding action errors can still cause unpredictable and unsafe behavior, leading to task failure. Therefore, early failure prediction during runtime is essential for deploying robots in human-centered and safety-critical environments. We propose FIPER, a general framework for Failure Prediction at Runtime for generative IL policies that does not require failure data. FIPER identifies two key indicators of impending failure: (i) out-ofdistribution (OOD) observations detected via random network distillation in the policy's embedding space, and (ii) high uncertainty in generated actions measured by a novel action-chunk entropy score.


https://papers.nips.cc/paper_files/paper/2025/file/09265e2568cf7a6ff47b506acbc2c6eb-Paper-Conference.pdf

Neural Information Processing Systems

Fraudulent activities have caused substantial negative social impacts and are exhibiting emerging characteristics such as intelligence and industrialization, posing challenges of high-order interactions, intricate dependencies, and the sparse yet concealed nature of fraudulent entities. Existing graph fraud detectors are limited by their narrow "receptive fields", as they focus only on the relations between an entity and its neighbors while neglecting longer-range structural associations hidden between entities. To address this issue, we propose a novel fraud detector based on Graph Path Aggregation (GPA). It operates through variable-length path sampling, semantic-associated path encoding, path interaction and aggregation, and aggregation-enhanced fraud detection. To further facilitate interpretable association analysis, we synthesize G-Internet, the first benchmark dataset in the field of internet fraud detection. Extensive experiments across datasets in multiple fraud scenarios demonstrate that the proposed GPA outperforms mainstream fraud detectors by up to +15% in Average Precision (AP). Additionally, GPA exhibits enhanced robustness to noisy labels and provides excellent interpretability by uncovering implicit fraudulent patterns across broader contexts.


On Optimal Steering to Achieve Exact Fairness

Neural Information Processing Systems

To fix the'bias in, bias out' problem in fair machine learning, it is important to steer feature distributions of data or internal representations of Large Language Models (LLMs) to ideal ones that guarantee group-fair outcomes. Previous work on fair generative models and representation steering could greatly benefit from provable fairness guarantees on the model output. We define a distribution as ideal if the minimizer of any cost-sensitive risk on it is guaranteed to have exact group-fair outcomes (e.g., demographic parity, equal opportunity)--in other words, it has no fairness-utility trade-off. We formulate an optimization program for optimal steering by finding the nearest ideal distribution in KL-divergence, and provide efficient algorithms for it when the underlying distributions come from well-known parametric families (e.g., normal, log-normal). Empirically, our optimal steering techniques on both synthetic and real-world datasets improve fairness without diminishing utility (and sometimes even improve utility). We demonstrate affine steering of LLM representations to reduce bias in multi-class classification, e.g., occupation prediction from a short biography in Bios dataset (De-Arteaga et al.). Furthermore, we steer internal representations of LLMs towards desired outputs so that it works equally well across different groups.


SHGR: AGeneralized Maximal Correlation Coefficient

Neural Information Processing Systems

Traditional correlation measures, such as Pearson's and Spearman's coefficients, are limited in their ability to capture complex relationships, particularly nonlinear and multivariate dependencies. The Hirschfeld-Gebelein-Rรฉnyi (HGR) maximal correlation offers a powerful alternative by measuring the highest Pearson correlation achievable through nonlinear transformations of two random variables. However, estimating the HGR coefficient remains challenging due to the complexity of optimizing arbitrary nonlinear functions. We introduce a new coefficient, satisfying Rรฉnyi's axioms, based on the extension of HGR with Spearman's rank correlation: the Spearman HGR (SHGR). We propose a neural network-based estimator tailored to estimate (i) the bivariate correlation matrix, (ii) the multivariate correlations between a set of variables and another one, and (iii) the full correlation between two sets of variables. This estimate effectively detects nonlinear dependencies and demonstrates robustness to noise, outliers, and spurious correlations (hallucinations). Additionally, it achieves competitive computational efficiency through designed neural architectures. Comprehensive numerical experiments and feature selection tasks confirm that SHGRoutperforms existing state-of-the-art methods.


Registration is a Powerful Rotation-Invariance Learner for 3DAnomaly Detection

Neural Information Processing Systems

However, current memory bank-based methods often suffer from inconsistent feature transformations and limited discriminative capacity, particularly in capturing local geometric details and achieving rotation invariance. These limitations become more pronounced when registration fails, leading to unreliable detection results. We argue that point-cloud registration plays an essential role not only in aligning geometric structures but also in guiding feature extraction toward rotation-invariant and locally discriminative representations. To this end, we propose a registration-induced, rotation-invariant feature extraction framework that integrates the objectives of point-cloud registration and memory-based anomaly detection. Our key insight is that both tasks rely on modeling local geometric structures and leveraging feature similarity across samples.


Generative Caching for Structurally Similar Prompts and Responses

Neural Information Processing Systems

Large Language Models (LLMs) are increasingly being used to plan, reason, and execute tasks across diverse scenarios. In use cases like repeatable workflows and agentic settings, prompts are often reused with minor variations while having a similar structure for recurring tasks. This opens up opportunities for caching. However, exact prompt matching fails on such structurally similar prompts, while semantic caching may produce incorrect responses by ignoring critical differences. To address this, we introduce GenCache, a generative cache that produces variationaware responses for structurally similar prompts. GenCache identifies reusable response patterns across similar prompt structures and synthesizes customized outputs for new requests. We show that GenCache achieves 83% cache hit rate, while having minimal incorrect hits on datasets without prompt repetition. In agentic workflows, it improves cache hit rate by 20% and reduces end-to-end execution latency by 34% compared to standard prompt matching.


BioCG: Constrained Generative Modeling for Biochemical Interaction Prediction

Neural Information Processing Systems

Predicting interactions between biochemical entities is a core challenge in drug discovery and systems biology, often hindered by limited data and poor generalization to unseen entities. Traditional discriminative models frequently underperform in such settings. We propose BioCG (Biochemical Constrained Generation), a novel framework that reformulates interaction prediction as a constrained sequence generation task. BioCG encodes target entities as unique discrete sequences via Iterative Residual Vector Quantization (I-RVQ) and trains a generative model to produce the sequence of an interacting partner given a query entity. A trie-guided constrained decoding mechanism, built from a catalog of valid target sequences, concentrates the model's learning on the critical distinctions between valid biochemical options, ensuring all outputs correspond to an entity within the pre-defined target catalog. An information-weighted training objective further focuses learning on the most critical decision points. BioCG achieves state-of-the-art (SOTA) performance across diverse tasks, Drug-Target Interaction (DTI), Drug-Drug Interaction (DDI), and Enzyme-Reaction Prediction, especially in data-scarce and cold-start conditions.


Jacobian-Based Interpretation of Nonlinear Neural Encoding Model

Neural Information Processing Systems

In recent years, the alignment between artificial neural network (ANN) embeddings and blood oxygenation level dependent (BOLD) responses in functional magnetic resonance imaging (fMRI) via neural encoding models has significantly advanced research on neural representation mechanisms and interpretability in the brain. However, these approaches remain limited in characterizing the brain's inherently nonlinear response properties. To address this, we propose the Jacobianbased Nonlinearity Evaluation (JNE), an interpretability metric for nonlinear neural encoding models. JNE quantifies nonlinearity by statistically measuring the dispersion of local linear mappings (Jacobians) from model representations to predicted BOLD responses, thereby approximating the nonlinearity of BOLD signals. Centered on proposing JNE as a novel interpretability metric, we validated its effectiveness through controlled simulation experiments on various activation functions and network architectures, and further verified it on real fMRI data, demonstrating a hierarchical progression of nonlinear characteristics from primary to higher-order visual cortices, consistent with established cortical organization. We further extended JNE with Sample-Specificity (JNE-SS), revealing stimulus-selective nonlinear response patterns in functionally specialized brain regions. As the first interpretability metric for quantifying nonlinear responses, JNE provides new insights into brain information processing.


MLE-Dojo: Interactive Environments for Empowering LLMAgents in Machine Learning Engineering

Neural Information Processing Systems

We introduce MLE-Dojo, a Gym-style framework for systematically reinforcement learning, evaluating, and improving autonomous large language model (LLM) agents in iterative machine learning engineering (MLE) workflows. Unlike existing benchmarks that primarily rely on static datasets or single-attempt evaluations, MLE-Dojoprovides an interactive environment enabling agents to iteratively experiment, debug, and refine solutions through structured feedback loops. Built upon 200+ real-world Kaggle challenges, MLE-Dojocovers diverse, open-ended MLE tasks carefully curated to reflect realistic engineering scenarios such as data processing, architecture search, hyperparameter tuning, and code debugging. Its fully executable environment supports comprehensive agent training via both supervised fine-tuning and reinforcement learning, facilitating iterative experimentation, realistic data sampling, and real-time outcome verification. Extensive evaluations of eight frontier LLMs reveal that while current models achieve meaningful iterative improvements, they still exhibit significant limitations in autonomously generating long-horizon solutions and efficiently resolving complex errors.


Audits Under Resource, Data, and Access Constraints: Scaling Laws For Less Discriminatory Alternatives

Neural Information Processing Systems

AI audits play a critical role in AI accountability and safety. They are particularly salient in anti-discrimination law. Several areas of anti-discrimination law implicate what is known as the "less discriminatory alternative" (LDA) requirement, under which a protocol is defensible if no less discriminatory model that achieves comparable performance can be found with reasonable effort. Notably, the burden of proving an LDA exists typically falls on the claimant (the party alleging discrimination). This creates a significant hurdle in AI cases, as the claimant would seemingly need to train a less discriminatory yet high-performing model, a task requiring resources and expertise beyond most litigants.