Geological CO2 storage (GCS) involves injecting captured CO2 into deep subsurface formations to support climate goals. The effective management of GCS relies on adaptive injection planning to dynamically control injection rates and well pressures to balance both storage safety and efficiency. Prior literature, including numerical optimization methods and surrogate-optimization methods, is limited by real-world GCS requirements of smooth state transitions and goal-directed planning within limited time. To address these limitations, we propose a Brownian Bridge–augmented framework for surrogate simulation and injection planning in GCS and develop two insights (i) Brownian bridge as smooth state regularizer for better surrogate simulator; (ii) Brownian bridge as goal-time-conditioned planning guidance for better injection planning. Our method has three stages: (i) learning deep Brownian bridge representations with contrastive and reconstructive losses from historical reservoir and utility trajectories, (ii) incorporating Brownian bridge-based next state interpolation for simulator regularization (iii) guiding injection planning with Brownian utility-conditioned trajectories to generate high-quality injection plans. Experimental results across multiple datasets collected from diverse GCS settings demonstrate that our framework consistently improves simulation fidelity and planning effectiveness while maintaining low computational overhead.

Reasoning is a key component of language understanding in Large Language Models. While Chain-of-Thought prompting enhances performance via explicit intermediate steps, it suffers from sufficient token overhead and a fixed reasoning trajectory, preventing step-wise refinement. Recent advances in latent reasoning address these limitations by refining internal reasoning processes directly in the model’s latent space, without producing explicit outputs. However, a key challenge remains: how to effectively update reasoning embeddings during post-training to guide the model toward more accurate solutions. To overcome this challenge, we propose a lightweight post-training framework that refines latent reasoning trajectories using two novel strategies: (1) Contrastive reasoning feedback, which compares reasoning embeddings against strong and weak baselines to infer effective update directions via embedding enhancement; (2) Residual embedding refinement, which stabilizes updates by progressively integrating current and historical gradients, enabling fast yet controlled convergence. Extensive experiments and case studies are conducted on five reasoning benchmarks to demonstrate the effectiveness of the proposed framework. Notably, a +5% accuracy gain on MathQA without additional training.

Modern data-driven applications generate vast, complex data that often contain irrelevant, redundant, or noisy features. The task involves selecting the optimal subset of features from a dataset by removing redundant and irrelevant ones to enhance downstream performance. Using reinforcement learning (RL) for feature selection is ideal for data-centric tasks due to its interactive nature, which dynamically adapts to evolving data environments. However, high initial exploration variability, reliance on downstream tasks, and the need to control the false discovery rate bring challenges. To address these issues, we introduce a knockoff-guided RL framework, which uses pseudo-features to control early-stage randomness and matrix reconstruction for unsupervised reward. Our approach is a single-agent RL approach with unsupervised rewards that utilize knockoff information and matrix reconstruction to enhance feature selection without relying on labeled data. The framework integrates three components: the knockoff information to control exploration variability, decision network pre-training to guide RL policy, and matrix reconstruction to guide unsupervised rewards. Extensive experiments are conducted on various datasets across different task types, including classification and regression, demonstrating the superiority of our framework. Codes are available here.

Fault diagnosis aims to identify faults occurring in industrial production processes to prevent personnel injuries and economic losses. However, there are two main challenges in solving fault diagnosis, i.e.,extracting discriminative features from limited sensor dataandrecognizing new classes of faults. To fill these research gaps, we propose a zero-shot fault diagnosis framework, calledIF4FD, based on multiscale information fusion. First, we enhanced raw data from the perspectives of category knowledge, attribute knowledge, and feature knowledge. Then, by drawing on zero-shot learning (ZSL), we can transfer knowledge of trained faults to new classes of faults, enabling the classification of previously unknown faults. The multiscale informative knowledge effectively facilitates knowledge transfer and fault classification, thereby enhancing the accuracy of zero-shot fault diagnosis. Extensive experiments on two industrial fault diagnosis datasets validate the effectiveness of the proposed method, which consistently achieves superior performance compared to representative zero-shot fault diagnosis methods, general ZSL baselines, and several supervised classifiers. A case study on real industrial data from the Cranfield Multiphase Flow Facility also confirms the method’s effectiveness in practical applications.

Tabular data is one of the most widely used formats across industries, driving critical applications in areas such as finance, healthcare, and marketing. In the era of data-centric AI, improving data quality and representation has become essential for enhancing model performance, particularly in applications centered around tabular data. This survey examines the key aspects of tabular data-centric AI, emphasizing feature selection and feature generation as essential techniques for data space refinement. We provide a systematic review of feature selection methods, which identify and retain the most relevant data attributes, and feature generation approaches, which create new features to simplify the capture of complex data patterns. This survey offers a comprehensive overview of current methodologies through an analysis of recent advancements, practical applications, and the strengths and limitations of these techniques. Finally, we outline open challenges and suggest future perspectives to inspire continued innovation in this field.

Feature space is an environment where data points are vectorized to represent the original dataset. Reconstructing a good feature space is essential to augment the AI power of data, improve model generalization, and increase the availability of downstream ML models. Existing literature, such as feature transformation and feature selection, is labor-intensive (e.g., heavy reliance on empirical experience) and mostly designed for tabular data. Moreover, these methods regard data samples as independent, which ignores the unique topological structure when applied to graph data, thus resulting in a suboptimal reconstruction feature space. Can we consider the topological information to automatically reconstruct feature space for graph data without heavy experiential knowledge? To fill this gap, we leverage topology-aware reinforcement learning to automate and optimize feature space reconstruction for graph data. Our approach combines the extraction of core subgraphs to capture essential structural information with a graph neural network to encode topological features and reduce computing complexity. Then we introduce three reinforcement agents within a hierarchical structure to systematically generate meaningful features through an iterative process, effectively reconstructing the feature space. This framework provides a principled solution for attributed graph feature space reconstruction. The extensive experiments demonstrate the effectiveness and efficiency of including topological awareness on three widely used downstream tasks (node classification, link prediction, and graph classification). Our code and data are available at https://tinyurl.com/graphFT123 .

Feature transformation aims to reconstruct the feature space of raw features to enhance the performance of downstream models. However, the exponential growth in the combinations of features and operations poses a challenge, making it difficult for existing methods to efficiently explore a wide space. Additionally, their optimization is solely driven by the accuracy of downstream models in specific domains, neglecting the acquisition of general feature knowledge. To fill this research gap, we propose an evolutionary LLM framework for automated feature transformation. This framework consists of two parts: 1) constructing a multi-population database through an RL data collector while utilizing evolutionary algorithm strategies for database maintenance, and 2) utilizing the ability of Large Language Model (LLM) in sequence understanding, we employ few-shot prompts to guide LLM in generating superior samples based on feature transformation sequence distinction. Leveraging the multi-population database initially provides a wide search scope to discover excellent populations. Through culling and evolution, high-quality populations are given greater opportunities, thereby furthering the pursuit of optimal individuals. By integrating LLMs with evolutionary algorithms, we achieve efficient exploration within a vast space, while harnessing feature knowledge to propel optimization, thus realizing a more adaptable search paradigm. Finally, we empirically demonstrate the effectiveness and generality of our proposed method.

Feature transformation involves generating a new set of features from the original dataset to enhance the data's utility. In certain domains like material performance screening, dimensionality is large and collecting labels is expensive and lengthy. It highly necessitates transforming feature spaces efficiently and without supervision to enhance data readiness and AI utility. However, existing methods fall short in efficient navigation of a vast space of feature combinations, and are mostly designed for supervised settings. To fill this gap, our unique perspective is to leverage a generator-critic duet-play teaming framework using LLM agents and in-context learning to derive pseudo-supervision from unsupervised data. The framework consists of three interconnected steps: (1) Critic agent diagnoses data to generate actionable advice, (2) Generator agent produces tokenized feature transformations guided by the critic's advice, and (3) Iterative refinement ensures continuous improvement through feedback between agents. The generator-critic framework can be generalized to human-agent collaborative generation, by replacing the critic agent with human experts. Extensive experiments demonstrate that the proposed framework outperforms even supervised baselines in feature transformation efficiency, robustness, and practical applicability across diverse datasets. Our code is publicly available at https://github.com/NanxuGong/LPFG.

Feature Transformation (FT) crafts new features from original ones via mathematical operations to enhance dataset expressiveness for downstream models. However, existing FT methods exhibit critical limitations: discrete search struggles with enormous combinatorial spaces, impeding practical use; and continuous search, being highly sensitive to initialization and step sizes, often becomes trapped in local optima, restricting global exploration. To overcome these limitations, DIFFT redefines FT as a reward-guided generative task. It first learns a compact and expressive latent space for feature sets using a Variational Auto-Encoder (VAE). A Latent Diffusion Model (LDM) then navigates this space to generate high-quality feature embeddings, its trajectory guided by a performance evaluator towards task-specific optima. This synthesis of global distribution learning (from LDM) and targeted optimization (reward guidance) produces potent embeddings, which a novel semi-autoregressive decoder efficiently converts into structured, discrete features, preserving intra-feature dependencies while allowing parallel inter-feature generation. Extensive experiments on 14 benchmark datasets show DIFFT consistently outperforms state-of-the-art baselines in predictive accuracy and robustness, with significantly lower training and inference times.

Feature selection aims to identify the optimal feature subset for enhancing downstream models. Effective feature selection can remove redundant features, save computational resources, accelerate the model learning process, and improve the model overall performance. However, existing works are often time-intensive to identify the effective feature subset within high-dimensional feature spaces. Meanwhile, these methods mainly utilize a single downstream task performance as the selection criterion, leading to the selected subsets that are not only redundant but also lack generalizability. To bridge these gaps, we reformulate feature selection through a neuro-symbolic lens and introduce a novel generative framework aimed at identifying short and effective feature subsets. More specifically, we found that feature ID tokens of the selected subset can be formulated as symbols to reflect the intricate correlations among features. Thus, in this framework, we first create a data collector to automatically collect numerous feature selection samples consisting of feature ID tokens, model performance, and the measurement of feature subset redundancy. Building on the collected data, an encoder-decoder-evaluator learning paradigm is developed to preserve the intelligence of feature selection into a continuous embedding space for efficient search. Within the learned embedding space, we leverage a multi-gradient search algorithm to find more robust and generalized embeddings with the objective of improving model performance and reducing feature subset redundancy. These embeddings are then utilized to reconstruct the feature ID tokens for executing the final feature selection. Ultimately, comprehensive experiments and case studies are conducted to validate the effectiveness of the proposed framework. The associated data and code are publicly available ( https://github.com/NanxuGong/feature-selection-via-autoregreesive-generation ).

Polymer property performance prediction aims to forecast specific features or attributes of polymers, which has become an efficient ap- proach to measuring their performance. However, existing machine learning models face challenges in effectively learning polymer representations due to low-quality polymer datasets, which conse- quently impact their overall performance. This study focuses on improving polymer property performance prediction tasks by re- constructing an optimal and explainable descriptor representation space. Nevertheless, prior research such as feature engineering and representation learning can only partially solve this task since they are either labor-incentive or unexplainable. This raises two issues: 1) automatic transformation and 2) explainable enhancement. To tackle these issues, we propose our unique Traceable Group-wise Reinforcement Generation Perspective. Specifically, we redefine the reconstruction of the representation space into an interactive pro- cess, combining nested generation and selection. Generation creates meaningful descriptors, and selection eliminates redundancies to control descriptor sizes. Our approach employs cascading reinforce- ment learning with three Markov Decision Processes, automating descriptor and operation selection, and descriptor crossing. We utilize a group-wise generation strategy to explore and enhance reward signals for cascading agents. Ultimately, we conduct experi- ments to indicate the effectiveness of our proposed framework.

Biomarker discovery is vital in advancing personalized medicine, offering insights into disease diagnosis, prognosis, and therapeutic efficacy. Traditionally, the identification and validation of biomarkers heavily depend on extensive experiments and statistical analyses. These approaches are time-consuming, demand extensive domain expertise, and are constrained by the complexity of biological systems. These limitations motivate us to ask: Can we automatically identify the effective biomarker subset without substantial human efforts? Inspired by the success of generative AI, we think that the intricate knowledge of biomarker identification can be compressed into a continuous embedding space, thus enhancing the search for better biomarkers. Thus, we propose a new biomarker identification framework with two important modules:1) training data preparation and 2) embedding-optimization-generation. The first module uses a multi-agent system to automatically collect pairs of biomarker subsets and their corresponding prediction accuracy as training data. These data establish a strong knowledge base for biomarker identification. The second module employs an encoder-evaluator-decoder learning paradigm to compress the knowledge of the collected data into a continuous space. Then, it utilizes gradient-based search techniques and autoregressive-based reconstruction to efficiently identify the optimal subset of biomarkers. Finally, we conduct extensive experiments on three real-world datasets to show the efficiency, robustness, and effectiveness of our method.

Feature transformation is to derive a new feature set from original features to augment the AI power of data. In many science domains such as material performance screening, while feature transformation can model material formula interactions and compositions and discover performance drivers, supervised labels are collected from expensive and lengthy experiments. This issue motivates an Unsupervised Feature Transformation Learning (UFTL) problem. Prior literature, such as manual transformation, supervised feedback guided search, and PCA, either relies on domain knowledge or expensive supervised feedback, or suffers from large search space, or overlooks non-linear feature-feature interactions. UFTL imposes a major challenge on existing methods: how to design a new unsupervised paradigm that captures complex feature interactions and avoids large search space? To fill this gap, we connect graph, contrastive, and generative learning to develop a measurement-pretrain-finetune paradigm for UFTL. For unsupervised feature set utility measurement, we propose a feature value consistency preservation perspective and develop a mean discounted cumulative gain like unsupervised metric to evaluate feature set utility. For unsupervised feature set representation pretraining, we regard a feature set as a feature-feature interaction graph, and develop an unsupervised graph contrastive learning encoder to embed feature sets into vectors. For generative transformation finetuning, we regard a feature set as a feature cross sequence and feature transformation as sequential generation. We develop a deep generative feature transformation model that coordinates the pretrained feature set encoder and the gradient information extracted from a feature set utility evaluator to optimize a transformed feature generator. Finally, we conduct extensive experiments to demonstrate the effectiveness, efficiency, traceability, and explicitness of our framework.

Feature selection aims to identify the most pattern-discriminative feature subset. In prior literature, filter (e.g., backward elimination) and embedded (e.g., LASSO) methods have hyperparameters (e.g., top- k , score thresholding) and tie to specific models, thus, hard to generalize; wrapper methods search a feature subset in a huge discrete space and is computationally costly. To transform the way of feature selection, we regard a selected feature subset as a selection decision token sequence and reformulate feature selection as a deep sequential generative learning task that distills feature knowledge and generates decision sequences. Our method includes three steps: (1) We develop a deep variational transformer model over a joint of sequential reconstruction, variational, and performance evaluator losses. Our model can distill feature selection knowledge and learn a continuous embedding space to map feature selection decision sequences into embedding vectors associated with utility scores. (2) We leverage the trained feature subset utility evaluator as a gradient provider to guide the identification of the optimal feature subset embedding; (3) We decode the optimal feature subset embedding to autoregressively generate the best feature selection decision sequence with autostop. Extensive experimental results show this generative perspective is effective and generic, without large discrete search space and expert-specific hyperparameters. The code is available at http://tinyurl.com/FSDSGL .

Feature generation aims to generate new and meaningful features to create a discriminative representation space. A generated feature is meaningful when the generated feature is from a feature pair with inherent feature interaction. In the real world, experienced data scientists can identify potentially useful feature-feature interactions, and generate meaningful dimensions from an exponentially large search space in an optimal crossing form over an optimal generation path. But, machines have limited human-like abilities. We generalize such learning tasks as self-optimizing feature generation. Self-optimizing feature generation imposes several under-addressed challenges on existing systems: meaningful, robust, and efficient generation. To tackle these challenges, we propose a principled and generic representation-crossing framework to solve self-optimizing feature generation. To achieve hashing representation, we propose a three-step approach: feature discretization, feature hashing, and descriptive summarization. To achieve reinforcement crossing, we develop a hierarchical reinforcement feature crossing approach. We present extensive experimental results to demonstrate the effectiveness and efficiency of the proposed method. The code is available at https://github.com/yingwangyang/HRC_feature_cross.git.

Haolin Deng, Yanan Zhang, Yangfan Zhang, Wangyang Ying, Changlong Yu, Jun Gao, Wei Wang, Xiaoling Bai, Nan Yang, Jin Ma, Xiang Chen, Tianhua Zhou. Proceedings of the 2022 Conference on Empirical Methods in Natural Language Processing. 2022.