SPEX: Scaling Feature Interaction Explanations for LLMs

Large language models (LLMs) have revolutionized machine learning due to their ability to capture complex interactions between input features. Popular post-hoc explanation methods like SHAP provide marginal feature attributions, while their extensions to interaction importances only scale to small input lengths ($\approx 20$). We propose Spectral Explainer (SPEX), a model-agnostic interaction attribution algorithm that efficiently scales to large input lengths ($\approx 1000)$. SPEX exploits underlying natural sparsity among interactions -- common in real-world data -- and applies a sparse Fourier transform using a channel decoding algorithm to efficiently identify important interactions. We perform experiments across three difficult long-context datasets that require LLMs to utilize interactions between inputs to complete the task. For large inputs, SPEX outperforms marginal attribution methods by up to 20% in terms of faithfully reconstructing LLM outputs. Further, SPEX successfully identifies key features and interactions that strongly influence model output. For one of our datasets, HotpotQA, SPEX provides interactions that align with human annotations. Finally, we use our model-agnostic approach to generate explanations to demonstrate abstract reasoning in closed-source LLMs (GPT-4o mini) and compositional reasoning in vision-language models.

Benefits of Early Stopping in Gradient Descent for Overparameterized Logistic Regression

In overparameterized logistic regression, gradient descent (GD) iterates diverge in norm while converging in direction to the maximum $\ell_2$-margin solution -- a phenomenon known as the implicit bias of GD. This work investigates additional regularization effects induced by early stopping in well-specified high-dimensional logistic regression. We first demonstrate that the excess logistic risk vanishes for early-stopped GD but diverges to infinity for GD iterates at convergence. This suggests that early-stopped GD is well-calibrated, whereas asymptotic GD is statistically inconsistent. Second, we show that to attain a small excess zero-one risk, polynomially many samples are sufficient for early-stopped GD, while exponentially many samples are necessary for any interpolating estimator, including asymptotic GD. This separation underscores the statistical benefits of early stopping in the overparameterized regime. Finally, we establish nonasymptotic bounds on the norm and angular differences between early-stopped GD and $\ell_2$-regularized empirical risk minimizer, thereby connecting the implicit regularization of GD with explicit $\ell_2$-regularization.

ParMod: A Parallel and Modular Framework for Learning Non-Markovian Tasks

The commonly used Reinforcement Learning (RL) model, MDPs (Markov Decision Processes), has a basic premise that rewards depend on the current state and action only. However, many real-world tasks are non-Markovian, which has long-term memory and dependency. The reward sparseness problem is further amplified in non-Markovian scenarios. Hence learning a non-Markovian task (NMT) is inherently more difficult than learning a Markovian one. In this paper, we propose a novel \textbf{Par}allel and \textbf{Mod}ular RL framework, ParMod, specifically for learning NMTs specified by temporal logic. With the aid of formal techniques, the NMT is modulaized into a series of sub-tasks based on the automaton structure (equivalent to its temporal logic counterpart). On this basis, sub-tasks will be trained by a group of agents in a parallel fashion, with one agent handling one sub-task. Besides parallel training, the core of ParMod lies in: a flexible classification method for modularizing the NMT, and an effective reward shaping method for improving the sample efficiency. A comprehensive evaluation is conducted on several challenging benchmark problems with respect to various metrics. The experimental results show that ParMod achieves superior performance over other relevant studies. Our work thus provides a good synergy among RL, NMT and temporal logic.

Deep Sparse Latent Feature Models for Knowledge Graph Completion

Recent progress in knowledge graph completion (KGC) has focused on text-based approaches to address the challenges of large-scale knowledge graphs (KGs). Despite their achievements, these methods often overlook the intricate interconnections between entities, a key aspect of the underlying topological structure of a KG. Stochastic blockmodels (SBMs), particularly the latent feature relational model (LFRM), offer robust probabilistic frameworks that can dynamically capture latent community structures and enhance link prediction. In this paper, we introduce a novel framework of sparse latent feature models for KGC, optimized through a deep variational autoencoder (VAE). Our approach not only effectively completes missing triples but also provides clear interpretability of the latent structures, leveraging textual information. Comprehensive experiments on the WN18RR, FB15k-237, and Wikidata5M datasets show that our method significantly improves performance by revealing latent communities and producing interpretable representations.

Rate, Explain and Cite (REC): Enhanced Explanation and Attribution in Automatic Evaluation by Large Language Models

LLMs have demonstrated impressive proficiency in generating coherent and high-quality text, making them valuable across a range of text-generation tasks. However, rigorous evaluation of this generated content is crucial, as ensuring its quality remains a significant challenge due to persistent issues such as factual inaccuracies and hallucinations. This paper introduces two fine-tuned general-purpose LLM autoevaluators, REC-12B and REC-70B, specifically designed to evaluate generated text across several dimensions: faithfulness, instruction following, coherence, and completeness. These models not only provide ratings for these metrics but also offer detailed explanations and verifiable citations, thereby enhancing trust in the content. Moreover, the models support various citation modes, accommodating different requirements for latency and granularity. Extensive evaluations on diverse benchmarks demonstrate that our general-purpose LLM auto-evaluator, REC-70B, outperforms state-of-the-art LLMs, excelling in content evaluation by delivering better quality explanations and citations with minimal bias. It achieves Rank \#1 as a generative model on the RewardBench leaderboard\footnote{\url{https://huggingface.co/spaces/allenai/reward-bench}} under the model name \texttt{TextEval-Llama3.1-70B}. Our REC dataset and models are released at \url{https://github.com/adelaidehsu/REC}.

KnowGraph: Knowledge-Enabled Anomaly Detection via Logical Reasoning on Graph Data

Graph-based anomaly detection is pivotal in diverse security applications, such as fraud detection in transaction networks and intrusion detection for network traffic. Standard approaches, including Graph Neural Networks (GNNs), often struggle to generalize across shifting data distributions. Meanwhile, real-world domain knowledge is more stable and a common existing component of real-world detection strategies. To explicitly integrate such knowledge into data-driven models such as GCNs, we propose KnowGraph, which integrates domain knowledge with data-driven learning for enhanced graph-based anomaly detection. KnowGraph comprises two principal components: (1) a statistical learning component that utilizes a main model for the overarching detection task, augmented by multiple specialized knowledge models that predict domain-specific semantic entities; (2) a reasoning component that employs probabilistic graphical models to execute logical inferences based on model outputs, encoding domain knowledge through weighted first-order logic formulas. Extensive experiments on these large-scale real-world datasets show that KnowGraph consistently outperforms state-of-the-art baselines in both transductive and inductive settings, achieving substantial gains in average precision when generalizing to completely unseen test graphs. Further ablation studies demonstrate the effectiveness of the proposed reasoning component in improving detection performance, especially under extreme class imbalance. These results highlight the potential of integrating domain knowledge into data-driven models for high-stakes, graph-based security applications.

A generative framework to bridge data-driven models and scientific theories in language neuroscience

Representations from large language models are highly effective at predicting BOLD fMRI responses to language stimuli. However, these representations are largely opaque: it is unclear what features of the language stimulus drive the response in each brain area. We present generative explanation-mediated validation, a framework for generating concise explanations of language selectivity in the brain and then validating those explanations in follow-up experiments that use synthetic stimuli. This approach is successful at explaining selectivity both in individual voxels and cortical regions of interest (ROIs).We show that explanatory accuracy is closely related to the predictive power and stability of the underlying statistical models. These results demonstrate that LLMs can be used to bridge the widening gap between data-driven models and formal scientific theories.

Veridical Data Science for Medical Foundation Models

The advent of foundation models (FMs) such as large language models (LLMs) has led to a cultural shift in data science, both in medicine and beyond. This shift involves moving away from specialized predictive models trained for specific, well-defined domain questions to generalist FMs pre-trained on vast amounts of unstructured data, which can then be adapted to various clinical tasks and questions. As a result, the standard data science workflow in medicine has been fundamentally altered; the foundation model lifecycle (FMLC) now includes distinct upstream and downstream processes, in which computational resources, model and data access, and decision-making power are distributed among multiple stakeholders. At their core, FMs are fundamentally statistical models, and this new workflow challenges the principles of Veridical Data Science (VDS), hindering the rigorous statistical analysis expected in transparent and scientifically reproducible data science practices. We critically examine the medical FMLC in light of the core principles of VDS: predictability, computability, and stability (PCS), and explain how it deviates from the standard data science workflow. Finally, we propose recommendations for a reimagined medical FMLC that expands and refines the PCS principles for VDS including considering the computational and accessibility constraints inherent to FMs.

Mechanistic Interpretation through Contextual Decomposition in Transformers

Transformers exhibit impressive capabilities but are often regarded as black boxes due to challenges in understanding the complex nonlinear relationships between features. Interpreting machine learning models is of paramount importance to mitigate risks, and mechanistic interpretability is in particular of current interest as it opens up a window for guiding manual modifications and reverse-engineering solutions. In this work, we introduce contextual decomposition for transformers (CD-T), extending a prior work on CD for RNNs and CNNs, to address mechanistic interpretation computationally efficiently. CD-T is a flexible interpretation method for transformers. It can capture contributions of combinations of input features or source internal components (e.g. attention heads, feed-forward networks) to (1) final predictions or (2) the output of any target internal component. Using CD-T, we propose a novel algorithm for circuit discovery. On a real-world pathology report classification task: we show CD-T distills a more faithful circuit of attention heads with improved computational efficiency (speed up 2x) than a prior benchmark, path patching. As a versatile interpretation method, CD-T also exhibits exceptional capabilities for local interpretations. CD-T is shown to reliably find words and phrases of contrasting sentiment/topic on SST-2 and AGNews datasets. Through human experiments, we demonstrate CD-T enables users to identify the more accurate of two models and to better trust a model's outputs compared to alternative interpretation methods such as SHAP and LIME.

The Computational Curse of Big Data for Bayesian Additive Regression Trees: A Hitting Time Analysis

Bayesian Additive Regression Trees (BART) is a popular Bayesian non-parametric regression model that is commonly used in causal inference and beyond. Its strong predictive performance is supported by theoretical guarantees that its posterior distribution concentrates around the true regression function at optimal rates under various data generative settings and for appropriate prior choices. In this paper, we show that the BART sampler often converges slowly, confirming empirical observations by other researchers. Assuming discrete covariates, we show that, while the BART posterior concentrates on a set comprising all optimal tree structures (smallest bias and complexity), the Markov chain's hitting time for this set increases with $n$ (training sample size), under several common data generative settings. As $n$ increases, the approximate BART posterior thus becomes increasingly different from the exact posterior (for the same number of MCMC samples), contrasting with earlier concentration results on the exact posterior. This contrast is highlighted by our simulations showing worsening frequentist undercoverage for approximate posterior intervals and a growing ratio between the MSE of the approximate posterior and that obtainable by artificially improving convergence via averaging multiple sampler chains. Finally, based on our theoretical insights, possibilities are discussed to improve the BART sampler convergence performance.