Feature Transformation is crucial for classic machine learning that aims to generate feature combinations to enhance the performance of downstream tasks from a data-centric perspective. Current methodologies, such as manual expert-driven processes, iterative-feedback techniques, and exploration-generative tactics, have shown promise in automating such data engineering workflow by minimizing human involvement. However, three challenges remain in those frameworks: (1) It predominantly depends on downstream task performance metrics, as assessment is time-consuming, especially for large datasets. (2) The diversity of feature combinations will hardly be guaranteed after random exploration ends. (3) Rare significant transformations lead to sparse valuable feedback that hinders the learning processes or leads to less effective results. In response to these challenges, we introduce FastFT, an innovative framework that leverages a trio of advanced strategies.We first decouple the feature transformation evaluation from the outcomes of the generated datasets via the performance predictor. To address the issue of reward sparsity, we developed a method to evaluate the novelty of generated transformation sequences. Incorporating this novelty into the reward function accelerates the model's exploration of effective transformations, thereby improving the search productivity. Additionally, we combine novelty and performance to create a prioritized memory buffer, ensuring that essential experiences are effectively revisited during exploration. Our extensive experimental evaluations validate the performance, efficiency, and traceability of our proposed framework, showcasing its superiority in handling complex feature transformation tasks.

Tabular data is one of the most widely used data formats across various domains such as bioinformatics, healthcare, and marketing. As artificial intelligence moves towards a data-centric perspective, improving data quality is essential for enhancing model performance in tabular data-driven applications. This survey focuses on data-driven tabular data optimization, specifically exploring reinforcement learning (RL) and generative approaches for feature selection and feature generation as fundamental techniques for refining data spaces. Feature selection aims to identify and retain the most informative attributes, while feature generation constructs new features to better capture complex data patterns. We systematically review existing generative methods for tabular data engineering, analyzing their latest advancements, real-world applications, and respective strengths and limitations. This survey emphasizes how RL-based and generative techniques contribute to the automation and intelligence of feature engineering. Finally, we summarize the existing challenges and discuss future research directions, aiming to provide insights that drive continued innovation in this field.

Large Language Models (LLMs) exhibit potential artificial generic intelligence recently, however, their usage is costly with high response latency. Given mixed LLMs with their own strengths and weaknesses, LLM routing aims to identify the most suitable model for each query in the stream to maximize response quality and minimize cost and latency. However, the challenges involve: (1) dynamic trade-offs among quality, cost, and latency; (2) enabling continual learning in deployed systems; and (3) navigating a varying (e.g., new LLM addition or old LLM removal) set of LLM candidates over time. To bridge these gaps, we develop MixLLM, a dynamic contextual-bandit-based routing system for query-LLM assignment. Specifically, we first leverage query tags to enhance query embeddings for the routing task. Next, we design lightweight prediction models to estimate the response qualities and costs of queries over LLMs. We then devise a meta-decision maker to choose the query-LLM assignments to best tradeoff response quality, cost, and latency. Finally, the system benefits from continual training, allowing it to adapt to evolving queries and user feedback over time. Our extensive experiments show that MixLLM achieves the best trade-offs in response quality, cost, and latency (97.25% of GPT-4's quality at 24.18% of the cost under the time constraint).

Humans excel in analogical learning and knowledge transfer and, more importantly, possess a unique understanding of identifying appropriate sources of knowledge. From a model's perspective, this presents an interesting challenge. If models could autonomously retrieve knowledge useful for transfer or decision-making to solve problems, they would transition from passively acquiring to actively accessing and learning from knowledge. However, filling models with knowledge is relatively straightforward -- it simply requires more training and accessible knowledge bases. The more complex task is teaching models about which knowledge can be analogized and transferred. Therefore, we design a knowledge augmentation method LEKA for knowledge transfer that actively searches for suitable knowledge sources that can enrich the target domain's knowledge. This LEKA method extracts key information from textual information from the target domain, retrieves pertinent data from external data libraries, and harmonizes retrieved data with the target domain data in feature space and marginal probability measures. We validate the effectiveness of our approach through extensive experiments across various domains and demonstrate significant improvements over traditional methods in reducing computational costs, automating data alignment, and optimizing transfer learning outcomes.

Iterative feature space optimization involves systematically evaluating and adjusting the feature space to improve downstream task performance. However, existing works suffer from three key limitations:1) overlooking differences among data samples leads to evaluation bias; 2) tailoring feature spaces to specific machine learning models results in overfitting and poor generalization; 3) requiring the evaluator to be retrained from scratch during each optimization iteration significantly reduces the overall efficiency of the optimization process. To bridge these gaps, we propose a gEneralized Adaptive feature Space Evaluator (EASE) to efficiently produce optimal and generalized feature spaces. This framework consists of two key components: Feature-Sample Subspace Generator and Contextual Attention Evaluator. The first component aims to decouple the information distribution within the feature space to mitigate evaluation bias. To achieve this, we first identify features most relevant to prediction tasks and samples most challenging for evaluation based on feedback from the subsequent evaluator. This decoupling strategy makes the evaluator consistently target the most challenging aspects of the feature space. The second component intends to incrementally capture evolving patterns of the feature space for efficient evaluation. We propose a weighted-sharing multi-head attention mechanism to encode key characteristics of the feature space into an embedding vector for evaluation. Moreover, the evaluator is updated incrementally, retaining prior evaluation knowledge while incorporating new insights, as consecutive feature spaces during the optimization process share partial information. Extensive experiments on fourteen real-world datasets demonstrate the effectiveness of the proposed framework. Our code and data are publicly available.

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 (GNN) 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.

Polymer property performance prediction aims to forecast specific features or attributes of polymers, which has become an efficient approach to measuring their performance. However, existing machine learning models face challenges in effectively learning polymer representations due to low-quality polymer datasets, which consequently impact their overall performance. This study focuses on improving polymer property performance prediction tasks by reconstructing 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 process, combining nested generation and selection. Generation creates meaningful descriptors, and selection eliminates redundancies to control descriptor sizes. Our approach employs cascading reinforcement 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 experiments 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.