Large Language Model-Based Feature Engineering

Industrial risk-control systems typically rely on structured-data models for efficient prediction, yet substantial valuable information remains embedded in unstructured long text. Extracting this information through manual feature engineering is labor-intensive, while requiring a large language model (LLM) to process every real-time input may not meet practical deployment requirements. To address this challenge, we propose LLM-BlockFE, an LLM-guided offline feature construction framework that converts long text into executable feature programs, thereby avoiding LLM calls during online inference. LLM-BlockFE constructs feature programs by incrementally appending immutable code blocks and evaluates candidate features using a downstream model. To address the tendency of conventional greedy search to become trapped in suboptimal solutions, our method introduces a block-level rollback mechanism based on depth-calibrated credit allocation and advances multiple independent search trajectories in an interleaved manner, reducing redundant exploration by sharing fixed descriptions of each trajectory's exploration direction. After the search, the resulting programs are frozen and deployed to extract structured features for downstream prediction models. Across two public and two private datasets, LLM-BlockFE achieves absolute AUC improvements of 0.0069 to 0.0358 over the strongest baseline on each dataset in the full-dataset comparison. Post-launch monitoring across five deployed financial risk-control applications shows absolute KS improvements of 0.02 to 1.56 percentage points over the existing manually designed strategy.

We introduce an iterative framework that automates the extraction of interpretable, schema-bound categorical features from unstructured text for tabular prediction models. To navigate the feature space, a generator LLM proposes semantic definitions, a separate extractor LLM materializes the features, and a downstream tabular model evaluates their predictive performance. We optimize this search by translating explicit model errors, such as AUC ranking inversions, into natural-language feedback, steering the LLM to resolve specific predictive failures. Evaluated across three public datasets, this error-driven loop accelerates feature discovery by up to $3\times$ compared to unguided search. Empirically, the generated features demonstrate strong multi-view complementarity, strictly outperforming any subset when combined with TF-IDF and dense embeddings. Finally, the framework guarantees instance-level interpretability: the discovered features dominate SHAP importance rankings and provide a fully transparent, semantic audit trail for every prediction.

We study how far a simple statistical pipeline can go on univariate time series anomaly detection under a strict selection protocol. The method extracts a small pool of statistics over sliding windows, scores each window with a transductive robust (MAD) model, and selects a feature subset per domain on a held-out tuning split. On TSB-AD-U it reaches $0.529$ per-series VUS-PR, above the best neural ($0.45$) and statistical ($0.44$) entries on the public leaderboard and within $0.06$ of the strongest pretrained foundation model, several of which use more supervision than ours. Ablations locate the cause: across three selection strategies and a hindsight oracle the score moves by $0.031$, and across the aggregation grid by $0.096$, while changing the candidate pool moves it by $0.226$. The candidate pool sets the ceiling; the search over it is second-order. We therefore generate a pool per domain by prompting a multimodal LLM with in-context example windows from that domain. The generated pools match the hand-crafted one under matched selection, and the two cover different domains: selecting over their union improves on the generated pool in all twelve generator-seed pairs and lifts the pipeline to $0.588$, matching the performance of the best entry on the leaderboard.

Tabular data, as a core data format in machine learning, often lacks the discriminative power needed for high-performance modeling due to insufficient feature informativeness. Automated Feature Engineering (AutoFE) overcomes this by automating feature generation and selection, ensuring both model performance and operational efficiency. However, traditional AutoFE often yield features with poor interpretability because they rely on blind mathematical transformations, while large language models (LLM)-based AutoFE faces challenges in requiring costly multi-round iterations to generate high-utility features to effectively enhance model performance, compounded by inherent risks of bias and hallucination. In this paper, we combine symbolic regression with LLMs for feature engineering (SymboLLM-FE) to solve these challenges. We extract mathematically expressive formulas strongly correlated with the target via symbolic regression, which can enhance model performance, then refine them by LLMs with rich prior knowledge to ensure interpretability. Empirical results on six real-world datasets and four Kaggle competitions demonstrate that SymboLLM-FE outperforms existing AutoFE. SymboLLM-FE also addresses the dual challenges of poor interpretability and numerous iterations by employing a statistical prior-grounded LLM refinement mechanism and single-digit LLM calls.

Recent research has leveraged Large Language Models (LLMs) to enhance Automated Feature Engineering (AutoFE) through semantic descriptions and trajectory-based prompting. However, there exist two challenges that limit their applicability and scalability in long-horizon optimization: (1) semantic metadata is unavailable in many practical settings, and (2) trajectory accumulation increases the risk of exceeding the context window, while without it, the generation process can become unstable, leading to becoming stuck in the local optima and a high duplicate rate of generated features. To this end, we propose a SHAP-enhanced Implicit-trajectory Generation for Metadata-free AutoFE (SIGMA), a scalable constant-context optimization framework. SIGMA leverages SHAP values to provide task-aware signals for guiding group feature generation instead of semantic information. In addition, we adopt an EXposed-feature Implicit Trajectory (EXIT) approach, where the exposed features in the prompt implicitly represent the trajectory. Empirical results demonstrate that SIGMA achieves performance comparable to the state-of-the-art (SOTA) LLM baselines with a nearly constant prompt length. Notably, EXIT significantly reduces the duplicate ratio of generated features from 37.2% to 6.8%. At the same time, SIGMA matches traditional SOTA performance with only 5.4 features on average, demonstrating substantial efficiency gains in feature utilization.

Algorithm selection for constraint satisfaction problems requires extracting features that capture problem structure. Manually designing feature extractors demands deep domain expertise and quickly becomes a bottleneck when new problem classes appear. We present an automated approach that uses Large Language Models (LLMs) in an agentic check--fix--verify loop to synthesize executable Python scripts that act as interpretable, problem-specific feature extractors. Given a high-level MiniZinc model and an instance, the LLM agent generates code that constructs a typed graph representation and computes structural properties such as graph density, variable clustering, and constraint tightness. We evaluate our approach on three combinatorial problems (vehicle routing, car sequencing, fixed-length error-correcting codes) with a portfolio of five state-of-the-art solvers. The synthesized extractors yield algorithm selectors that consistently outperform both expert-curated mzn2feat features (up to $8.3$ percentage points (pp) test-set accuracy on FLECC) and the best transformer-based trans2feat variants. In the meanwhile, the synthesized feature extractors remain inspectable.

Automatic feature engineering (AutoFE) for tabular data requires discovering informative transformations from a large program space. Existing approaches suffer from three limitations: classical methods rely on fixed operator libraries with limited expressivity, LLM-based methods generate proposals from static prompts without retaining search experience, and evolutionary methods use fixed migration policies that ignore task-specific cross-family transfer utility. We introduce TOPOFE, a framework that formulates AutoFE as graph-structured multi-island evolutionary program search. The transformation space is partitioned into semantically coherent families, each explored by an island through LLM-guided mutation and crossover. Each island maintains a Prompt Adaptation Memory that accumulates accept/reject feedback to steer proposals toward productive regions without parameter updates. To coordinate global exploration, TOPOFE dynamically learns a directed topology graph whose edge weights encode transfer utility between transformation families. Cross-island transfer is triggered by adaptive saturation detection and performed through LLM-mediated hybrid synthesis, enabling discovery of compositional feature programs that cannot emerge from isolated local search. Experiments on 29 tabular datasets show that TOPOFE consistently outperforms most state-of-the-art AutoFE methods on classification and regression tasks. Beyond predictive performance, TOPOFE produces feature sets with lower redundancy and higher representational coverage, while the learned topology graph acquires meaningful task-specific transfer structure correlated with downstream gains. The discovered feature programs transfer reliably across diverse predictors and LLM backbones, demonstrating that improvements arise from TOPOFE's structured search and adaptive coordination rather than backbone-specific generation capability.

Large language models are increasingly used as open-ended search operators in evolutionary optimization. We introduce Evolutionary Feature Engineering (EFE), a framework for using LLM-based evolution to discover preprocessing transformations for structured data. EFE represents transformations as Python programs with a standardized fit/transform interface, allowing them to be inserted directly into existing machine learning pipelines. During evolution, candidate programs are refined using dataset context, summary statistics, and downstream performance feedback on validation set. We instantiate EFE in two settings. For time-series forecasting, EFE-Time learns invertible, dataset-specific normalizations that improve off-the-shelf time-series foundation models. It reduces forecasting errors (MASE, WQL, MAE) 3% or more when averaged across datasets and improvements are as much as 19% on the COVID-Deaths dataset. Notably, these improvements occur with recent TSFMs such as Chronos-2. For tabular prediction, EFE-Tab evolves compact feature programs that add useful interpretable features and remove redundant ones, improving or matching existing LLM-based feature-engineering methods. We found EFE-Tab to be particularly effective on classical decision trees, where small sets of evolved features yield competitive accuracy while preserving interpretability. Overall, EFE demonstrates that LLM-based evolution can improve both accuracy and interpretability when automatically tackling structured data.

Medical image classification faces a fundamental dilemma: while deep learning models achieve remarkable performance at scale, real-world clinical scenarios often suffer from severe data scarcity due to annotation costs, privacy constraints, and disease rarity. This challenge is particularly pronounced in pathological scar classification, where differentiating keloids from hypertrophic scars requires subtle expert knowledge and labeled images are extremely limited. We propose a novel paradigm that repositions large language models (LLMs) as knowledge-driven feature engineers rather than end-to-end classifiers. We call this framework ScaFE (Scar Feature Engineering). Our key insight is that LLMs encode rich medical knowledge that can be externalized as executable feature extraction code, enabling the transformation of high-dimensional images into low-dimensional, clinically interpretable representations. Specifically, we prompt an LLM with established scar assessment criteria to generate deterministic Python code that extracts features aligned with clinical scoring systems such as the Vancouver Scar Scale. Our approach offers three key advantages: (1) data efficiency, achieving robust performance with limited training samples by decoupling knowledge acquisition from statistical learning; (2) privacy preservation, as raw images are processed locally without exposure to external LLMs; and (3) interpretability, through explicit features grounded in clinical reasoning. Extensive experiments on scar classification demonstrate that our method consistently outperforms end-to-end deep learning baselines or using LLMs as black-box classifiers under limited data conditions, establishing a promising direction for integrating LLMs into data-efficient and clinically transparent medical AI systems.

Effective features are crucial for predictive model performance, but creating them often requires domain expertise, limiting scalability across applications. We define feature engineering as an agentic code generation problem: features are not static data transformations, but executable programs that can be generated, evaluated, and iteratively improved. We present Eureka, an LLM-driven framework with three stages. (1) An Expert Agent, fine-tuned via SFT on domain knowledge, produces structured feature design plans in JSON format. (2) An LLM Feature Factory translates each plan into executable Python code through chain-of-thought reasoning, turning feature hypotheses into runnable programs. (3) A Self-Evolving Alignment Engine uses Reinforcement Learning (GRPO) with dual-channel reward (metric-based utility + semantic alignment) to enhance code quality. By expressing features as programs, the learned generation patterns can transfer across domains. Evaluated on 7 public benchmarks in healthcare, finance, and social domains, Eureka consistently outperforms both traditional AutoFE and LLM-based baselines. We further demonstrate Eureka's effectiveness on cloud GPU resource demand prediction at Alibaba Cloud, where Eureka improves demand fulfillment rate by 16% and lowers computing resource migration rates by 33%.

Feature engineering for Electronic Health Records (EHR) is complicated by irregular observation intervals, variable measurement frequencies, and structural sparsity inherent to clinical time series. Existing automated methods either lack clinical domain awareness or assume clean, regularly sampled inputs, limiting their applicability to real-world EHR data. We present FeatEHR-LLM, a framework that leverages Large Language Models (LLMs) to generate clinically meaningful tabular features from irregularly sampled EHR time series. To limit patient privacy exposure, the LLM operates exclusively on dataset schemas and task descriptions rather than raw patient records. A tool-augmented generation mechanism equips the LLM with specialized routines for querying irregular temporal data, enabling it to produce executable feature-extraction code that explicitly handles uneven observation patterns and informative sparsity. FeatEHR-LLM supports both univariate and multivariate feature generation through an iterative, validation-in-the-loop pipeline. Evaluated on eight clinical prediction tasks across four ICU datasets, our framework achieves the highest mean AUROC on 7 out of 8 tasks, with improvements of up to 6 percentage points over strong baselines. Code is available at github.com/hojjatkarami/FeatEHR-LLM.

Feature discovery from complex unstructured data is fundamentally a reasoning problem: it requires identifying abstractions that are predictive of a target outcome while avoiding leakage, proxies, and post-outcome signals. With the introduction of ever-improving Large Language Models (LLMs), our method provides a structured method for addressing this challenge. LLMs are well suited for this task by being able to process large amounts of information, but unconstrained feature generation can lead to weak features. In this work, we study reasoning control in LLMs by inducing cognitive behaviors for improving feature discovery. We introduce CoFEE (Cognitive Feature Engineering Engine), a reasoning control framework that enforces cognitive behaviors in how the LLM reasons during feature discovery. From a machine learning perspective, these cognitive behaviors act as structured inductive biases over the space of candidate features generated by the model. These behaviors have been exploited with success in ML models, and include backward chaining from outcomes, subgoal decomposition, verification against observability and leakage criteria, and explicit backtracking of rejected reasoning paths. In a controlled comparison, we show that enforcing cognitive behaviors yields features with higher empirical predictability than those under unconstrained vanilla LLM prompts. CoFEE achieves an average Success Rate Score that is 15.2% higher than the vanilla approach, while generating 29% fewer features and reducing costs by 53.3%. Using held-out feature evaluation, we assess whether cognitively induced features generalize beyond the data used for discovery. Our results indicate that, in our evaluated setting, reasoning control is associated with improvements in quality and efficiency of LLM-based feature discovery.

Automated feature generation extracts informative features from raw tabular data without manual intervention and is crucial for accurate, generalizable machine learning. Traditional methods rely on predefined operator libraries and cannot leverage task semantics, limiting their ability to produce diverse, high-value features for complex tasks. Recent Large Language Model (LLM)-based approaches introduce richer semantic signals, but still suffer from a restricted feature space due to fixed generation patterns and from the absence of feedback from the learning objective. To address these challenges, we propose a Memory-Augmented LLM-based Multi-Agent System (MALMAS) for automated feature generation. MALMAS decomposes the generation process into agents with distinct responsibilities, and a Router Agent activates an appropriate subset of agents per iteration, further broadening exploration of the feature space. We further integrate a memory module comprising procedural memory, feedback memory, and conceptual memory, enabling iterative refinement that adaptively guides subsequent feature generation and improves feature quality and diversity. Extensive experiments on multiple public datasets against state-of-the-art baselines demonstrate the effectiveness of our approach. The code is available at https://github.com/fxdong24/MALMAS

Industrial financial systems operate on temporal event sequences such as transactions, user actions, and system logs. While recent research emphasizes representation learning and large language models, production systems continue to rely heavily on handcrafted statistical features due to their interpretability, robustness under limited supervision, and strict latency constraints. This creates a persistent disconnect between learned embeddings and feature-based pipelines. We introduce Embedding-Aware Feature Discovery (EAFD), a unified framework that bridges this gap by coupling pretrained event-sequence embeddings with a self-reflective LLM-driven feature generation agent. EAFD iteratively discovers, evaluates, and refines features directly from raw event sequences using two complementary criteria: alignment, which explains information already encoded in embeddings, and complementarity, which identifies predictive signals missing from them. Across both open-source and industrial transaction benchmarks, EAFD consistently outperforms embedding-only and feature-based baselines, achieving relative gains of up to $+5.8\%$ over state-of-the-art pretrained embeddings, resulting in new state-of-the-art performance across event-sequence datasets.

As real-world datasets become more complex and heterogeneous, supervised learning is often bottlenecked by input representation design. Modeling multimodal data, such as time-series, free text, and structured records, often requires non-trivial domain expertise. We propose an agentic pipeline to streamline this process. First, an LLM analyzes a small but diverse subset of text-serialized input examples in-context to synthesize a global rubric, which acts as a programmatic specification for extracting and organizing evidence. This rubric is then used to transform naive text-serializations of inputs into a more standardized format for downstream models. We also describe local rubrics, which are task-conditioned interpretive summaries generated by an LLM. Across 15 clinical tasks from the EHRSHOT benchmark, our rubric approaches significantly outperform count-feature models, naive LLM baselines, and a clinical foundation model pretrained on orders of magnitude more data. Beyond performance, rubrics offer operational advantages such as being easy to audit, cost-effectiveness at scale, and facilitating tabular representations.

Feature engineering remains a critical yet challenging bottleneck in machine learning, particularly for tabular data, as identifying optimal features from an exponentially large feature space traditionally demands substantial domain expertise. To address this challenge, we introduce FAMOSE (Feature AugMentation and Optimal Selection agEnt), a novel framework that leverages the ReAct paradigm to autonomously explore, generate, and refine features while integrating feature selection and evaluation tools within an agent architecture. To our knowledge, FAMOSE represents the first application of an agentic ReAct framework to automated feature engineering, especially for both regression and classification tasks. Extensive experiments demonstrate that FAMOSE is at or near the state-of-the-art on classification tasks (especially tasks with more than 10K instances, where ROC-AUC increases 0.23% on average), and achieves the state-of-the-art for regression tasks by reducing RMSE by 2.0% on average, while remaining more robust to errors than other algorithms. We hypothesize that FAMOSE's strong performance is because ReAct allows the LLM context window to record (via iterative feature discovery and evaluation steps) what features did or did not work. This is similar to a few-shot prompt and guides the LLM to invent better, more innovative features. Our work offers evidence that AI agents are remarkably effective in solving problems that require highly inventive solutions, such as feature engineering.

In clinical tabular prediction, classical machine learning models with feature engineering often outperform neural methods. LLMs are increasingly used to automate this process, acting as domain experts that propose diverse feature transformations to boost downstream performance. However, the feature generation process of existing LLM-based methods is agnostic to the downstream learner: the LLM receives no signal about which features currently drive predictions or where the model's representational capacity falls short, so proposals are neither targeted to promising regions of the feature space nor tailored to the learner's inductive bias. This shortcoming is amplified in healthcare data, which simultaneously exhibits class imbalance, heterogeneous feature spaces, and strict interpretability requirements. In this paper, we propose MedFeat, the first feature engineering framework inspired by the workflow of machine learning practitioners, leveraging model-awareness and feature importance signals to iteratively guide feature discovery for clinical tabular learning. We evaluate MedFeat on a broad range of challenging real-world clinical tasks and show that it statistically significantly outperforms state-of-the-art baselines, with an average F1 improvement of more than 10% over the baseline across models with distinct inductive biases.

Biosignals collected from wearable devices are widely utilized in healthcare applications. Machine learning models used in these applications often rely on features extracted from biosignals due to their effectiveness, lower data dimensionality, and wide compatibility across various model architectures. However, existing feature extraction methods often lack task-specific contextual knowledge, struggle to identify optimal features in high-dimensional combinatorial feature space, and are prone to automated code generation and execution errors. In this paper, we propose DeepFeature, the first LLM-empowered, context-aware feature generation framework for wearable biosignals. DeepFeature introduces a multi-source feature generation mechanism that integrates the inherent ability of LLMs, expert knowledge and inter-feature interactions. It also employs an iterative feature refinement process that uses feature assessment-based feedback for feature re-selection. Additionally, DeepFeature utilizes a robust multi-layer filtering and verification approach for feature description-to-code translation to ensure that the feature extraction functions run without crashing. Experimental evaluation results show that DeepFeature achieves the highest average AUROC across eight tasks under both sample-level and subject-level settings, outperforming the best baselines by 4.60% and 4.61%, respectively. DeepFeature achieves the most pronounced gains on the PPG-BP tasks, while remaining competitive with the best-performing baselines on Epilepsy, WESAD, and our self-collected SEN dataset.