Horst Samulowitz

Inwon Kang, Kavitha Srinivas, Nandana Mihindukulasooriya et al.

Schema matching is a fundamental step in integrating heterogeneous data sources. While Pre-trained Language Models (PLMs) have revolutionized this task by capturing linguistic semantics, they typically process tabular data as serialized text sequences of standalone column descriptions. This serialization discards critical structural information -- specifically, the row-level co-occurrences, i.e. the relational context -- forcing models to rely solely on column header semantics or standalone distributions. To bridge this gap, we propose SemStruct, a framework that joins the semantic power of frozen PLMs with the structural inductive bias of Graph Neural Networks (GNNs). We model the table as a heterogeneous graph where columns and values are nodes connected by rows, allowing the GNN to propagate disambiguating context across the structure. Unlike other state-of-the-art methods that require proprietary LLM access and fine-tuning of language models, SemStruct keeps the language model frozen and trains only a lightweight structural encoder. Extensive experiments on the Valentine and SOTAB-SM benchmarks demonstrate that SemStruct achieves state-of-the-art performance, outperforming fully fine-tuned baselines on complex, semantically joinable datasets. Furthermore, our ablation studies reveal that row representations serve primarily as topological conduits rather than semantic entities, validating the necessity of explicit structural modeling in schema matching.

Kavitha Srinivas, Julian Dolby, Ibrahim Abdelaziz et al. · ibm-research

Within enterprises, there is a growing need to intelligently navigate data lakes, specifically focusing on data discovery. Of particular importance to enterprises is the ability to find related tables in data repositories. These tables can be unionable, joinable, or subsets of each other. There is a dearth of benchmarks for these tasks in the public domain, with related work targeting private datasets. In LakeBench, we develop multiple benchmarks for these tasks by using the tables that are drawn from a diverse set of data sources such as government data from CKAN, Socrata, and the European Central Bank. We compare the performance of 4 publicly available tabular foundational models on these tasks. None of the existing models had been trained on the data discovery tasks that we developed for this benchmark; not surprisingly, their performance shows significant room for improvement. The results suggest that the establishment of such benchmarks may be useful to the community to build tabular models usable for data discovery in data lakes.

Heshan Fernando, Parikshit Ram, Yi Zhou et al.

Multi-modal learning (MML) aims to integrate information from multiple modalities, which is expected to lead to superior performance over single-modality learning. However, recent studies have shown that MML can underperform, even compared to single-modality approaches, due to imbalanced learning across modalities. Methods have been proposed to alleviate this imbalance issue using different heuristics, which often lead to computationally intensive subroutines. In this paper, we reformulate the MML problem as a multi-objective optimization (MOO) problem that overcomes the imbalanced learning issue among modalities and propose a gradient-based algorithm to solve the modified MML problem. We provide convergence guarantees for the proposed method, and empirical evaluations on popular MML benchmarks showcasing the improved performance of the proposed method over existing balanced MML and MOO baselines, with up to ~20x reduction in subroutine computation time. Our code is available at https://github.com/heshandevaka/MIMO.

Elita Lobo, Oktie Hassanzadeh, Nhan Pham et al. · ibm-research

Enterprises often own large collections of structured data in the form of large databases or an enterprise data lake. Such data collections come with limited metadata and strict access policies that could limit access to the data contents and, therefore, limit the application of classic retrieval and analysis solutions. As a result, there is a need for solutions that can effectively utilize the available metadata. In this paper, we study the problem of matching table metadata to a business glossary containing data labels and descriptions. The resulting matching enables the use of an available or curated business glossary for retrieval and analysis without or before requesting access to the data contents. One solution to this problem is to use manually-defined rules or similarity measures on column names and glossary descriptions (or their vector embeddings) to find the closest match. However, such approaches need to be tuned through manual labeling and cannot handle many business glossaries that contain a combination of simple as well as complex and long descriptions. In this work, we leverage the power of large language models (LLMs) to design generic matching methods that do not require manual tuning and can identify complex relations between column names and glossaries. We propose methods that utilize LLMs in two ways: a) by generating additional context for column names that can aid with matching b) by using LLMs to directly infer if there is a relation between column names and glossary descriptions. Our preliminary experimental results show the effectiveness of our proposed methods.

Liangliang Zhang, Nandana Mihindukulasooriya, Niharika S. D'Souza et al.

Data products are reusable, self-contained assets designed for specific business use cases. Automating their discovery is of great industry interest, as it enables efficient data access in large data lakes and supports analytical workflows. However, no benchmark currently exists for data product discovery over hybrid table-text corpora. Existing datasets focus on answering single factoid questions over individual tables rather than assembling multiple related data assets into coherent products. To address this gap, we present DPDisc, the first large-scale benchmark for data product discovery, where systems must retrieve coherent collections of tables and passages to satisfy high-level Data Product Requests (DPRs). We introduce DPForge, an automated pipeline that systematically repurposes table-text QA datasets by clustering related tables and passages into coherent data products, generating professional-level analytical requests using an LLM ensemble, and validating quality through multi-phase LLM evaluation. DPDisc comprises 13,076 validated instances with full provenance, derived from three representative datasets spanning open-domain and financial domains. Baseline experiments with sparse, dense, and hybrid retrieval methods imply evaluation feasibility while revealing substantial performance gaps across domains, indicating opportunities for future research in structure-aware data product discovery. Code and datasets are available at: Dataset: https://huggingface.co/datasets/ibm-research/data-product-benchmark Code: https://github.com/ibm/data-product-benchmark

Udayan Khurana, Kavitha Srinivas, Sainyam Galhotra et al.

The recent efforts in automation of machine learning or data science has achieved success in various tasks such as hyper-parameter optimization or model selection. However, key areas such as utilizing domain knowledge and data semantics are areas where we have seen little automation. Data Scientists have long leveraged common sense reasoning and domain knowledge to understand and enrich data for building predictive models. In this paper we discuss important shortcomings of current data science and machine learning solutions. We then envision how leveraging "semantic" understanding and reasoning on data in combination with novel tools for data science automation can help with consistent and explainable data augmentation and transformation. Additionally, we discuss how semantics can assist data scientists in a new manner by helping with challenges related to trust, bias, and explainability in machine learning. Semantic annotation can also help better explore and organize large data sources.

Udayan Khurana, Kavitha Srinivas, Horst Samulowitz

Data Scientists leverage common sense reasoning and domain knowledge to understand and enrich data for building predictive models. In recent years, we have witnessed a surge in tools and techniques for {\em automated machine learning}. While data scientists can employ various such tools to help with model building, many other aspects such as {\em feature engineering} that require semantic understanding of concepts, remain manual to a large extent. In this paper we discuss important shortcomings of current automated data science solutions and machine learning. We discuss how leveraging basic semantic reasoning on data in combination with novel tools for data science automation can help with consistent and explainable data augmentation and transformation. Moreover, semantics can assist data scientists in a new manner by helping with challenges related to {\em trust}, {\em bias}, and {\em explainability}.

Momin Abbas, Yi Zhou, Parikshit Ram et al.

In-context learning (ICL) is a new paradigm for natural language processing that utilizes Generative Pre-trained Transformer (GPT)-like models. This approach uses prompts that include in-context demonstrations to generate the corresponding output for a new query input. However, applying ICL in real cases does not scale with the number of samples, and lacks robustness to different prompt templates and demonstration permutations. In this paper, we first show that GPT-like models using ICL result in unreliable predictions based on a new metric based on Shannon entropy. Then, to solve this problem, we propose a new technique called the Linear Probe Calibration (LinC), a method that calibrates the model's output probabilities, resulting in reliable predictions and improved performance, while requiring only minimal additional samples (as few as five labeled data samples). LinC significantly enhances the ICL test performance of GPT models on various benchmark datasets, with an average improvement of up to 21%, and up to a 50% improvement in some cases, and significantly boosts the performance of PEFT methods, especially in the low resource regime. Moreover, LinC achieves lower expected calibration error, and is highly robust to varying label proportions, prompt templates, and demonstration permutations. Our code is available at \url{https://github.com/mominabbass/LinC}.

Heshan Fernando, Han Shen, Parikshit Ram et al.

The post-training of LLMs, which typically consists of the supervised fine-tuning (SFT) stage and the preference learning stage (RLHF or DPO), is crucial to effective and safe LLM applications. The widely adopted approach in post-training popular open-source LLMs is to sequentially perform SFT and RLHF/DPO. However, this is suboptimal in terms of SFT and RLHF/DPO trade-off: the LLM gradually forgets about the first stage's training when undergoing the second stage's training. This sequential paradigm persists largely due to its simplicity and modularity, which make it easier to implement and manage at scale despite its limitations. We theoretically prove the sub-optimality of sequential post-training and propose a practical joint post-training framework which has theoretical convergence guarantees and empirically outperforms sequential post-training framework, with up to 23% overall performance improvement across multiple LLM evaluation benchmarks, while having minimal computational overhead. Our code is available at https://github.com/heshandevaka/XRIGHT.

Faisal Chowdhury, Sola Shirai, Sarthak Dash et al.

A data product is created with the intention of solving a specific problem, addressing a specific business usecase or meeting a particular need, going beyond just serving data as a raw asset. Data products enable end users to gain greater insights about their data. Since it was first introduced over a decade ago, there has been considerable work, especially in industry, to create data products manually or semi-automatically. However, there exists hardly any benchmark to evaluate automatic data product creation. In this work, we present a benchmark, first of its kind, for this task. We call it DP-Bench. We describe how this benchmark was created by taking advantage of existing work in ELT (Extract-Load-Transform) and Text-to-SQL benchmarks. We also propose a number of LLM based approaches that can be considered as baselines for generating data products automatically. We make the DP-Bench and supplementary materials available in https://huggingface.co/datasets/ibm-research/dp-bench .

Priyadarshini Tamilselvan, Gregory Bramble, Sola Shirai et al.

Data products enable end users to gain greater insights about their data by providing supporting assets, such as example question-SQL pairs which can be answered using the data or views over the database tables. However, producing useful data products is challenging, and typically requires domain experts to hand-craft supporting assets. We propose a system that automates data product improvement through specialized AI agents operating in a continuous optimization loop. By surfacing questions, monitoring multi-dimensional quality metrics, and supporting human-in-the-loop controls, it transforms data into observable and refinable assets that balance automation with trust and oversight.

Arvind Agarwal, Lisa Amini, Sameep Mehta et al.

Enterprise data management is a monumental task. It spans data architecture and systems, integration, quality, governance, and continuous improvement. While AI assistants can help specific persona, such as data engineers and stewards, to navigate and configure the data stack, they fall far short of full automation. However, as AI becomes increasingly capable of tackling tasks that have previously resisted automation due to inherent complexities, we believe there is an imminent opportunity to target fully autonomous data estates. Currently, AI is used in different parts of the data stack, but in this paper, we argue for a paradigm shift from the use of AI in independent data component operations towards a more holistic and autonomous handling of the entire data lifecycle. Towards that end, we explore how each stage of the modern data stack can be autonomously managed by intelligent agents to build self-sufficient systems that can be used not only by human end-users, but also by AI itself. We begin by describing the mounting forces and opportunities that demand this paradigm shift, examine how agents can streamline the data lifecycle, and highlight open questions and areas where additional research is needed. We hope this work will inspire lively debate, stimulate further research, motivate collaborative approaches, and facilitate a more autonomous future for data systems.

Sijia Liu, Parikshit Ram, Deepak Vijaykeerthy et al.

We study the AutoML problem of automatically configuring machine learning pipelines by jointly selecting algorithms and their appropriate hyper-parameters for all steps in supervised learning pipelines. This black-box (gradient-free) optimization with mixed integer & continuous variables is a challenging problem. We propose a novel AutoML scheme by leveraging the alternating direction method of multipliers (ADMM). The proposed framework is able to (i) decompose the optimization problem into easier sub-problems that have a reduced number of variables and circumvent the challenge of mixed variable categories, and (ii) incorporate black-box constraints along-side the black-box optimization objective. We empirically evaluate the flexibility (in utilizing existing AutoML techniques), effectiveness (against open source AutoML toolkits),and unique capability (of executing AutoML with practically motivated black-box constraints) of our proposed scheme on a collection of binary classification data sets from UCI ML& OpenML repositories. We observe that on an average our framework provides significant gains in comparison to other AutoML frameworks (Auto-sklearn & TPOT), highlighting the practical advantages of this framework.

Gonzalo Diaz, Achille Fokoue, Giacomo Nannicini et al.

A major challenge in designing neural network (NN) systems is to determine the best structure and parameters for the network given the data for the machine learning problem at hand. Examples of parameters are the number of layers and nodes, the learning rates, and the dropout rates. Typically, these parameters are chosen based on heuristic rules and manually fine-tuned, which may be very time-consuming, because evaluating the performance of a single parametrization of the NN may require several hours. This paper addresses the problem of choosing appropriate parameters for the NN by formulating it as a box-constrained mathematical optimization problem, and applying a derivative-free optimization tool that automatically and effectively searches the parameter space. The optimization tool employs a radial basis function model of the objective function (the prediction accuracy of the NN) to accelerate the discovery of configurations yielding high accuracy. Candidate configurations explored by the algorithm are trained to a small number of epochs, and only the most promising candidates receive full training. The performance of the proposed methodology is assessed on benchmark sets and in the context of predicting drug-drug interactions, showing promising results. The optimization tool used in this paper is open-source.

Liane Vogel, Kavitha Srinivas, Niharika D'Souza et al.

Tabular foundation models aim to learn universal representations of tabular data that transfer across tasks and domains, enabling applications such as table retrieval, semantic search and table-based prediction. Despite the growing number of such models, it remains unclear which approach works best in practice, as existing methods are often evaluated under task-specific settings that make direct comparison difficult. To address this, we introduce TEmBed, the Tabular Embedding Test Bed, a comprehensive benchmark for systematically evaluating tabular embeddings across four representation levels: cell, row, column, and table. Evaluating a diverse set of tabular representation learning models, we show that which model to use depends on the task and representation level. Our results offer practical guidance for selecting tabular embeddings in real-world applications and lay the groundwork for developing more general-purpose tabular representation models.

Jinheon Baek, Horst Samulowitz, Oktie Hassanzadeh et al. · ibm-research

Text-to-SQL aims to translate natural language queries into SQL statements, which is practical as it enables anyone to easily retrieve the desired information from databases. Recently, many existing approaches tackle this problem with Large Language Models (LLMs), leveraging their strong capability in understanding user queries and generating corresponding SQL code. Yet, the parametric knowledge in LLMs might be limited to covering all the diverse and domain-specific queries that require grounding in various database schemas, which makes generated SQLs less accurate oftentimes. To tackle this, we propose constructing the knowledge base for text-to-SQL, a foundational source of knowledge, from which we retrieve and generate the necessary knowledge for given queries. In particular, unlike existing approaches that either manually annotate knowledge or generate only a few pieces of knowledge for each query, our knowledge base is comprehensive, which is constructed based on a combination of all the available questions and their associated database schemas along with their relevant knowledge, and can be reused for unseen databases from different datasets and domains. We validate our approach on multiple text-to-SQL datasets, considering both the overlapping and non-overlapping database scenarios, where it outperforms relevant baselines substantially.

Peter Phan, Dhruv Agarwal, Kavitha Srinivas et al. · ibm-research

Large language models (LLMs) are increasingly being applied to black-box optimization tasks, from program synthesis to molecule design. Prior work typically leverages in-context learning to iteratively guide the model towards better solutions. Such methods, however, often struggle to balance exploration of new solution spaces with exploitation of high-reward ones. Recently, test-time training (TTT) with synthetic data has shown promise in improving solution quality. However, the need for hand-crafted training data tailored to each task limits feasibility and scalability across domains. To address this problem, we introduce MiGrATe-a method for online TTT that uses GRPO as a search algorithm to adapt LLMs at inference without requiring external training data. MiGrATe operates via a mixed-policy group construction procedure that combines on-policy sampling with two off-policy data selection techniques: greedy sampling, which selects top-performing past completions, and neighborhood sampling (NS), which generates completions structurally similar to high-reward ones. Together, these components bias the policy gradient towards exploitation of promising regions in solution space, while preserving exploration through on-policy sampling. We evaluate MiGrATe on three challenging domains-word search, molecule optimization, and hypothesis+program induction on the Abstraction and Reasoning Corpus (ARC)-and find that it consistently outperforms both inference-only and TTT baselines, demonstrating the potential of online TTT as a solution for complex search tasks without external supervision.

Satyananda Kashyap, Sola Shirai, Nandana Mihindukulasooriya et al.

Extracting structured information from text, such as key-value pairs that could augment tabular data, is quite useful in many enterprise use cases. Although large language models (LLMs) have enabled numerous automated pipelines for converting natural language into structured formats, there is still a lack of benchmarks for evaluating their extraction quality, especially in specific domains or focused documents specific to a given organization. Building such benchmarks by manual annotations is labour-intensive and limits the size and scalability of the benchmarks. In this work, we present StructText, an end-to-end framework for automatically generating high-fidelity benchmarks for key-value extraction from text using existing tabular data. It uses available tabular data as structured ground truth, and follows a two-stage ``plan-then-execute'' pipeline to synthetically generate corresponding natural-language text. To ensure alignment between text and structured source, we introduce a multi-dimensional evaluation strategy that combines (a) LLM-based judgments on factuality, hallucination, and coherence and (b) objective extraction metrics measuring numeric and temporal accuracy. We evaluated the proposed method on 71,539 examples across 49 datasets. Results reveal that while LLMs achieve strong factual accuracy and avoid hallucination, they struggle with narrative coherence in producing extractable text. Notably, models presume numerical and temporal information with high fidelity yet this information becomes embedded in narratives that resist automated extraction. We release a framework, including datasets, evaluation tools, and baseline extraction systems, to support continued research.

Haritha Ananthakrishnan, Julian Dolby, Harsha Kokel et al. · ibm-research

Cross encoders (CEs) are trained with sentence pairs to detect relatedness. As CEs require sentence pairs at inference, the prevailing view is that they can only be used as re-rankers in information retrieval pipelines. Dual encoders (DEs) are instead used to embed sentences, where sentence pairs are encoded by two separate encoders with shared weights at training, and a loss function that ensures the pair's embeddings lie close in vector space if the sentences are related. DEs however, require much larger datasets to train, and are less accurate than CEs. We report a curious finding that embeddings from earlier layers of CEs can in fact be used within an information retrieval pipeline. We show how to exploit CEs to distill a lighter-weight DE, with a 5.15x speedup in inference time.

Sola Shirai, Kavitha Srinivas, Julian Dolby et al.

For large language models (LLMs), reasoning over graphs could help solve many problems. Prior work has tried to improve LLM graph reasoning by examining how best to serialize graphs as text and by combining GNNs and LLMs. However, the merits of such approaches remain unclear, so we empirically answer the following research questions: (1) Can LLMs learn to solve fundamental graph tasks without specialized graph encoding models?, (2) Can LLMs generalize learned solutions to unseen graph structures or tasks?, and (3) What are the merits of competing approaches to learn graph tasks? We show that even small LLMs can learn to solve graph tasks by training them with instructive chain-of-thought solutions, and this training generalizes, without specialized graph encoders, to new tasks and graph structures.

Nandana Mihindukulasooriya, Niharika S. D'Souza, Faisal Chowdhury et al. · ibm-research

A KG represents a network of entities and illustrates relationships between them. KGs are used for various applications, including semantic search and discovery, reasoning, decision-making, natural language processing, machine learning, and recommendation systems. Triple (subject-relation-object) extraction from text is the fundamental building block of KG construction and has been widely studied, for example, in early benchmarks such as ACE 2002 to more recent ones, such as WebNLG 2020, REBEL and SynthIE. While the use of LLMs is explored for KG construction, handcrafting reasonable task-specific prompts for LLMs is a labour-intensive exercise and can be brittle due to subtle changes in the LLM models employed. Recent work in NLP tasks (e.g. autonomy generation) uses automatic prompt optimization/engineering to address this challenge by generating optimal or near-optimal task-specific prompts given input-output examples. This empirical study explores the application of automatic prompt optimization for the triple extraction task using experimental benchmarking. We evaluate different settings by changing (a) the prompting strategy, (b) the LLM being used for prompt optimization and task execution, (c) the number of canonical relations in the schema (schema complexity), (d) the length and diversity of input text, (e) the metric used to drive the prompt optimization, and (f) the dataset being used for training and testing. We evaluate three different automatic prompt optimizers, namely, DSPy, APE, and TextGrad and use two different triple extraction datasets, SynthIE and REBEL. Through rigorous empirical evaluation, our main contribution highlights that automatic prompt optimization techniques can generate reasonable prompts similar to humans for triple extraction. In turn, these optimized prompts achieve improved results, particularly with increasing schema complexity and text size.

Inwon Kang, Parikshit Ram, Yi Zhou et al.

Dataset distillation generates a small set of information-rich instances from a large dataset, resulting in reduced storage requirements, privacy or copyright risks, and computational costs for downstream modeling, though much of the research has focused on the image data modality. We study tabular data distillation, which brings in novel challenges such as the inherent feature heterogeneity and the common use of non-differentiable learning models (such as decision tree ensembles and nearest-neighbor predictors). To mitigate these challenges, we present $\texttt{TDColER}$, a tabular data distillation framework via column embeddings-based representation learning. To evaluate this framework, we also present a tabular data distillation benchmark, ${\sf \small TDBench}$. Based on an elaborate evaluation on ${\sf \small TDBench}$, resulting in 226,890 distilled datasets and 548,880 models trained on them, we demonstrate that $\texttt{TDColER}$ is able to boost the distilled data quality of off-the-shelf distillation schemes by 0.5-143% across 7 different tabular learning models.

Aamod Khatiwada, Harsha Kokel, Ibrahim Abdelaziz et al.

Enterprises have a growing need to identify relevant tables in data lakes; e.g. tables that are unionable, joinable, or subsets of each other. Tabular neural models can be helpful for such data discovery tasks. In this paper, we present TabSketchFM, a neural tabular model for data discovery over data lakes. First, we propose novel pre-training: a sketch-based approach to enhance the effectiveness of data discovery in neural tabular models. Second, we finetune the pretrained model for identifying unionable, joinable, and subset table pairs and show significant improvement over previous tabular neural models. Third, we present a detailed ablation study to highlight which sketches are crucial for which tasks. Fourth, we use these finetuned models to perform table search; i.e., given a query table, find other tables in a corpus that are unionable, joinable, or that are subsets of the query. Our results demonstrate significant improvements in F1 scores for search compared to state-of-the-art techniques. Finally, we show significant transfer across datasets and tasks establishing that our model can generalize across different tasks and over different data lakes.

Md Ibrahim Ibne Alam, Parikshit Ram, Soham Dan et al.

Large Language Models (LLMs) have been observed to perform well on a wide range of downstream tasks when fine-tuned on domain-specific data. However, such data may not be readily available in many applications, motivating zero-shot or few-shot approaches using domain-adjacent models. While several fine-tuned models for various tasks are available, finding an appropriate domain-adjacent model for a given task is often not straight forward. In this paper, we study DAFT-E, a framework that utilizes an Ensemble of Domain-Adjacent Fine-Tuned Foundation Models for few-shot problems. We show that for zero-shot problems, this ensembling method provides an accuracy performance close to that of the single best model. With few-shot problems, this performance improves further, at which point DEFT-E can outperform any single domain-adjacent model while requiring much less data for domain-specific fine-tuning.

Jana Vatter, Ruben Mayer, Hans-Arno Jacobsen et al.

Online planner selection is the task of choosing a solver out of a predefined set for a given planning problem. As planning is computationally hard, the performance of solvers varies greatly on planning problems. Thus, the ability to predict their performance on a given problem is of great importance. While a variety of learning methods have been employed, for classical cost-optimal planning the prevailing approach uses Graph Neural Networks (GNNs). In this work, we continue the line of work on using GNNs for online planner selection. We perform a thorough investigation of the impact of the chosen GNN model, graph representation and node features, as well as prediction task. Going further, we propose using the graph representation obtained by a GNN as an input to the Extreme Gradient Boosting (XGBoost) model, resulting in a more resource-efficient yet accurate approach. We show the effectiveness of a variety of GNN-based online planner selection methods, opening up new exciting avenues for research on online planner selection.

Yi Zhou, Parikshit Ram, Theodoros Salonidis et al.

We address the relatively unexplored problem of hyper-parameter optimization (HPO) for federated learning (FL-HPO). We introduce Federated Loss SuRface Aggregation (FLoRA), a general FL-HPO solution framework that can address use cases of tabular data and any Machine Learning (ML) model including gradient boosting training algorithms and therefore further expands the scope of FL-HPO. FLoRA enables single-shot FL-HPO: identifying a single set of good hyper-parameters that are subsequently used in a single FL training. Thus, it enables FL-HPO solutions with minimal additional communication overhead compared to FL training without HPO. We theoretically characterize the optimality gap of FL-HPO, which explicitly accounts for the heterogeneous non-IID nature of the parties' local data distributions, a dominant characteristic of FL systems. Our empirical evaluation of FLoRA for multiple ML algorithms on seven OpenML datasets demonstrates significant model accuracy improvements over the considered baseline, and robustness to increasing number of parties involved in FL-HPO training.

Yi Zhou, Parikshit Ram, Theodoros Salonidis et al.

We address the relatively unexplored problem of hyper-parameter optimization (HPO) for federated learning (FL-HPO). We introduce Federated Loss suRface Aggregation (FLoRA), the first FL-HPO solution framework that can address use cases of tabular data and gradient boosting training algorithms in addition to stochastic gradient descent/neural networks commonly addressed in the FL literature. The framework enables single-shot FL-HPO, by first identifying a good set of hyper-parameters that are used in a **single** FL training. Thus, it enables FL-HPO solutions with minimal additional communication overhead compared to FL training without HPO. Our empirical evaluation of FLoRA for Gradient Boosted Decision Trees on seven OpenML data sets demonstrates significant model accuracy improvements over the considered baseline, and robustness to increasing number of parties involved in FL-HPO training.

Syed Yousaf Shah, Dhaval Patel, Long Vu et al.

A large number of time series forecasting models including traditional statistical models, machine learning models and more recently deep learning have been proposed in the literature. However, choosing the right model along with good parameter values that performs well on a given data is still challenging. Automatically providing a good set of models to users for a given dataset saves both time and effort from using trial-and-error approaches with a wide variety of available models along with parameter optimization. We present AutoAI for Time Series Forecasting (AutoAI-TS) that provides users with a zero configuration (zero-conf ) system to efficiently train, optimize and choose best forecasting model among various classes of models for the given dataset. With its flexible zero-conf design, AutoAI-TS automatically performs all the data preparation, model creation, parameter optimization, training and model selection for users and provides a trained model that is ready to use. For given data, AutoAI-TS utilizes a wide variety of models including classical statistical models, Machine Learning (ML) models, statistical-ML hybrid models and deep learning models along with various transformations to create forecasting pipelines. It then evaluates and ranks pipelines using the proposed T-Daub mechanism to choose the best pipeline. The paper describe in detail all the technical aspects of AutoAI-TS along with extensive benchmarking on a variety of real world data sets for various use-cases. Benchmark results show that AutoAI-TS, with no manual configuration from the user, automatically trains and selects pipelines that on average outperform existing state-of-the-art time series forecasting toolkits.

Dakuo Wang, Q. Vera Liao, Yunfeng Zhang et al.

Data science and machine learning (DS/ML) are at the heart of the recent advancements of many Artificial Intelligence (AI) applications. There is an active research thread in AI, \autoai, that aims to develop systems for automating end-to-end the DS/ML Lifecycle. However, do DS and ML workers really want to automate their DS/ML workflow? To answer this question, we first synthesize a human-centered AutoML framework with 6 User Role/Personas, 10 Stages and 43 Sub-Tasks, 5 Levels of Automation, and 5 Types of Explanation, through reviewing research literature and marketing reports. Secondly, we use the framework to guide the design of an online survey study with 217 DS/ML workers who had varying degrees of experience, and different user roles "matching" to our 6 roles/personas. We found that different user personas participated in distinct stages of the lifecycle -- but not all stages. Their desired levels of automation and types of explanation for AutoML also varied significantly depending on the DS/ML stage and the user persona. Based on the survey results, we argue there is no rationale from user needs for complete automation of the end-to-end DS/ML lifecycle. We propose new next steps for user-controlled DS/ML automation.

Parikshit Ram, Sijia Liu, Deepak Vijaykeerthi et al.

The CASH problem has been widely studied in the context of automated configurations of machine learning (ML) pipelines and various solvers and toolkits are available. However, CASH solvers do not directly handle black-box constraints such as fairness, robustness or other domain-specific custom constraints. We present our recent approach [Liu, et al., 2020] that leverages the ADMM optimization framework to decompose CASH into multiple small problems and demonstrate how ADMM facilitates incorporation of black-box constraints.

Charu Aggarwal, Djallel Bouneffouf, Horst Samulowitz et al.

Data science is labor-intensive and human experts are scarce but heavily involved in every aspect of it. This makes data science time consuming and restricted to experts with the resulting quality heavily dependent on their experience and skills. To make data science more accessible and scalable, we need its democratization. Automated Data Science (AutoDS) is aimed towards that goal and is emerging as an important research and business topic. We introduce and define the AutoDS challenge, followed by a proposal of a general AutoDS framework that covers existing approaches but also provides guidance for the development of new methods. We categorize and review the existing literature from multiple aspects of the problem setup and employed techniques. Then we provide several views on how AI could succeed in automating end-to-end AutoDS. We hope this survey can serve as insightful guideline for the AutoDS field and provide inspiration for future research.

Dakuo Wang, Justin D. Weisz, Michael Muller et al.

The rapid advancement of artificial intelligence (AI) is changing our lives in many ways. One application domain is data science. New techniques in automating the creation of AI, known as AutoAI or AutoML, aim to automate the work practices of data scientists. AutoAI systems are capable of autonomously ingesting and pre-processing data, engineering new features, and creating and scoring models based on a target objectives (e.g. accuracy or run-time efficiency). Though not yet widely adopted, we are interested in understanding how AutoAI will impact the practice of data science. We conducted interviews with 20 data scientists who work at a large, multinational technology company and practice data science in various business settings. Our goal is to understand their current work practices and how these practices might change with AutoAI. Reactions were mixed: while informants expressed concerns about the trend of automating their jobs, they also strongly felt it was inevitable. Despite these concerns, they remained optimistic about their future job security due to a view that the future of data science work will be a collaboration between humans and AI systems, in which both automation and human expertise are indispensable.

Djallel Bouneffouf, Srinivasan Parthasarathy, Horst Samulowitz et al.

We consider the stochastic multi-armed bandit problem and the contextual bandit problem with historical observations and pre-clustered arms. The historical observations can contain any number of instances for each arm, and the pre-clustering information is a fixed clustering of arms provided as part of the input. We develop a variety of algorithms which incorporate this offline information effectively during the online exploration phase and derive their regret bounds. In particular, we develop the META algorithm which effectively hedges between two other algorithms: one which uses both historical observations and clustering, and another which uses only the historical observations. The former outperforms the latter when the clustering quality is good, and vice-versa. Extensive experiments on synthetic and real world datasets on Warafin drug dosage and web server selection for latency minimization validate our theoretical insights and demonstrate that META is a robust strategy for optimally exploiting the pre-clustering information.

Udayan Khurana, Horst Samulowitz

Building a good predictive model requires an array of activities such as data imputation, feature transformations, estimator selection, hyper-parameter search and ensemble construction. Given the large, complex and heterogenous space of options, off-the-shelf optimization methods are infeasible for realistic response times. In practice, much of the predictive modeling process is conducted by experienced data scientists, who selectively make use of available tools. Over time, they develop an understanding of the behavior of operators, and perform serial decision making under uncertainty, colloquially referred to as educated guesswork. With an unprecedented demand for application of supervised machine learning, there is a call for solutions that automatically search for a good combination of parameters across these tasks to minimize the modeling error. We introduce a novel system called APRL (Autonomous Predictive modeler via Reinforcement Learning), that uses past experience through reinforcement learning to optimize such sequential decision making from within a set of diverse actions under a time constraint on a previously unseen predictive learning problem. APRL actions are taken to optimize the performance of a final ensemble. This is in contrast to other systems, which maximize individual model accuracy first and create ensembles as a disconnected post-processing step. As a result, APRL is able to reduce up to 71\% of classification error on average over a wide variety of problems.

Atin Sood, Benjamin Elder, Benjamin Herta et al.

Application of neural networks to a vast variety of practical applications is transforming the way AI is applied in practice. Pre-trained neural network models available through APIs or capability to custom train pre-built neural network architectures with customer data has made the consumption of AI by developers much simpler and resulted in broad adoption of these complex AI models. While prebuilt network models exist for certain scenarios, to try and meet the constraints that are unique to each application, AI teams need to think about developing custom neural network architectures that can meet the tradeoff between accuracy and memory footprint to achieve the tight constraints of their unique use-cases. However, only a small proportion of data science teams have the skills and experience needed to create a neural network from scratch, and the demand far exceeds the supply. In this paper, we present NeuNetS : An automated Neural Network Synthesis engine for custom neural network design that is available as part of IBM's AI OpenScale's product. NeuNetS is available for both Text and Image domains and can build neural networks for specific tasks in a fraction of the time it takes today with human effort, and with accuracy similar to that of human-designed AI models.

Tejas Dharamsi, Payel Das, Tejaswini Pedapati et al.

Electroencephalography (EEG) is an extensively-used and well-studied technique in the field of medical diagnostics and treatment for brain disorders, including epilepsy, migraines, and tumors. The analysis and interpretation of EEGs require physicians to have specialized training, which is not common even among most doctors in the developed world, let alone the developing world where physician shortages plague society. This problem can be addressed by teleEEG that uses remote EEG analysis by experts or by local computer processing of EEGs. However, both of these options are prohibitively expensive and the second option requires abundant computing resources and infrastructure, which is another concern in developing countries where there are resource constraints on capital and computing infrastructure. In this work, we present a cloud-based deep neural network approach to provide decision support for non-specialist physicians in EEG analysis and interpretation. Named `neurology-as-a-service,' the approach requires almost no manual intervention in feature engineering and in the selection of an optimal architecture and hyperparameters of the neural network. In this study, we deploy a pipeline that includes moving EEG data to the cloud and getting optimal models for various classification tasks. Our initial prototype has been tested only in developed world environments to-date, but our intention is to test it in developing world environments in future work. We demonstrate the performance of our proposed approach using the BCI2000 EEG MMI dataset, on which our service attains 63.4% accuracy for the task of classifying real vs. imaginary activity performed by the subject, which is significantly higher than what is obtained with a shallow approach such as support vector machines.

Udayan Khurana, Horst Samulowitz, Deepak Turaga

Feature engineering is a crucial step in the process of predictive modeling. It involves the transformation of given feature space, typically using mathematical functions, with the objective of reducing the modeling error for a given target. However, there is no well-defined basis for performing effective feature engineering. It involves domain knowledge, intuition, and most of all, a lengthy process of trial and error. The human attention involved in overseeing this process significantly influences the cost of model generation. We present a new framework to automate feature engineering. It is based on performance driven exploration of a transformation graph, which systematically and compactly enumerates the space of given options. A highly efficient exploration strategy is derived through reinforcement learning on past examples.

Ashish Sabharwal, Horst Samulowitz, Gerald Tesauro

We study a novel machine learning (ML) problem setting of sequentially allocating small subsets of training data amongst a large set of classifiers. The goal is to select a classifier that will give near-optimal accuracy when trained on all data, while also minimizing the cost of misallocated samples. This is motivated by large modern datasets and ML toolkits with many combinations of learning algorithms and hyper-parameters. Inspired by the principle of "optimism under uncertainty," we propose an innovative strategy, Data Allocation using Upper Bounds (DAUB), which robustly achieves these objectives across a variety of real-world datasets. We further develop substantial theoretical support for DAUB in an idealized setting where the expected accuracy of a classifier trained on $n$ samples can be known exactly. Under these conditions we establish a rigorous sub-linear bound on the regret of the approach (in terms of misallocated data), as well as a rigorous bound on suboptimality of the selected classifier. Our accuracy estimates using real-world datasets only entail mild violations of the theoretical scenario, suggesting that the practical behavior of DAUB is likely to approach the idealized behavior.

Tom Schrijvers, Guido Tack, Pieter Wuille et al.

The ability to model search in a constraint solver can be an essential asset for solving combinatorial problems. However, existing infrastructure for defining search heuristics is often inadequate. Either modeling capabilities are extremely limited or users are faced with a general-purpose programming language whose features are not tailored towards writing search heuristics. As a result, major improvements in performance may remain unexplored. This article introduces search combinators, a lightweight and solver-independent method that bridges the gap between a conceptually simple modeling language for search (high-level, functional and naturally compositional) and an efficient implementation (low-level, imperative and highly non-modular). By allowing the user to define application-tailored search strategies from a small set of primitives, search combinators effectively provide a rich domain-specific language (DSL) for modeling search to the user. Remarkably, this DSL comes at a low implementation cost to the developer of a constraint solver. The article discusses two modular implementation approaches and shows, by empirical evaluation, that search combinators can be implemented without overhead compared to a native, direct implementation in a constraint solver.