The recent emergence of large language models (LLMs) such as GPT-3 has marked a significant paradigm shift in machine learning. Trained on massive corpora of data, these models demonstrate remarkable capabilities in language understanding, generation, summarization, and reasoning, transforming how intelligent systems process and interact with human language. Although LLMs may still seem like a recent breakthrough, the field is already witnessing the rise of a new and more general category: multi-modal, multi-task foundation models (M3T FMs). These models go beyond language and can process heterogeneous data types/modalities, such as time-series measurements, audio, imagery, tabular records, and unstructured logs, while supporting a broad range of downstream tasks spanning forecasting, classification, control, and retrieval. When combined with federated learning (FL), they give rise to M3T Federated Foundation Models (FedFMs): a highly recent and largely unexplored class of models that enable scalable, privacy-preserving model training/fine-tuning across distributed data sources. In this paper, we take one of the first steps toward introducing these models to the power systems research community by offering a bidirectional perspective: (i) M3T FedFMs for smart grids and (ii) smart grids for FedFMs. In the former, we explore how M3T FedFMs can enhance key grid functions, such as load/demand forecasting and fault detection, by learning from distributed, heterogeneous data available at the grid edge in a privacy-preserving manner. In the latter, we investigate how the constraints and structure of smart grids, spanning energy, communication, and regulatory dimensions, shape the design, training, and deployment of M3T FedFMs.

Data quality plays a pivotal role in the predictive performance of machine learning (ML) tasks - a challenge amplified by the deluge of data sources available in modern organizations. Prior work in data discovery largely focus on metadata matching, semantic similarity or identifying tables that should be joined to answer a particular query, but do not consider source quality for high performance of the downstream ML task. This paper addresses the problem of determining the best subset of data sources that must be combined to construct the underlying training dataset for a given ML task. We propose SourceGrasp and SourceSplice, frameworks designed to efficiently select a suitable subset of sources that maximizes the utility of the downstream ML model. Both the algorithms rely on the core idea that sources (or their combinations) contribute differently to the task utility, and must be judiciously chosen. While SourceGrasp utilizes a metaheuristic based on a greediness criterion and randomization, the SourceSplice framework presents a source selection mechanism inspired from gene splicing - a core concept used in protein synthesis. We empirically evaluate our algorithms on three real-world datasets and synthetic datasets and show that, with significantly fewer subset explorations, SourceSplice effectively identifies subsets of data sources leading to high task utility. We also conduct studies reporting the sensitivity of SourceSplice to the decision choices under several settings.

Large Language Models (LLMs) have shown remarkable capabilities in solving diverse tasks. However, their proficiency in iteratively optimizing complex solutions through learning from previous feedback remains insufficiently explored. To bridge this gap, we present OPT-BENCH, a comprehensive benchmark designed to evaluate LLM agents on large-scale search space optimization problems. OPT-BENCH includes 20 real-world machine learning tasks sourced from Kaggle and 10 classical NP problems, offering a diverse and challenging environment for assessing LLM agents on iterative reasoning and solution refinement. To enable rigorous evaluation, we introduce OPT-Agent, an end-to-end optimization framework that emulates human reasoning when tackling complex problems by generating, validating, and iteratively improving solutions through leveraging historical feedback. Through extensive experiments on 9 state-of-the-art LLMs from 6 model families, we analyze the effects of optimization iterations, temperature settings, and model architectures on solution quality and convergence. Our results demonstrate that incorporating historical context significantly enhances optimization performance across both ML and NP tasks. All datasets, code, and evaluation tools are open-sourced to promote further research in advancing LLM-driven optimization and iterative reasoning. Project page: \href{https://github.com/OliverLeeXZ/OPT-BENCH}{https://github.com/OliverLeeXZ/OPT-BENCH}.

The emergence of large language model (LLM)-based agents has significantly advanced the development of autonomous machine learning (ML) engineering. However, most existing approaches rely heavily on manual prompt engineering, failing to adapt and optimize based on diverse experimental experiences. Focusing on this, for the first time, we explore the paradigm of learning-based agentic ML, where an LLM agent learns through interactive experimentation on ML tasks using online reinforcement learning (RL). To realize this, we propose a novel agentic ML training framework with three key components: (1) exploration-enriched fine-tuning, which enables LLM agents to generate diverse actions for enhanced RL exploration; (2) step-wise RL, which enables training on a single action step, accelerating experience collection and improving training efficiency; (3) an agentic ML-specific reward module, which unifies varied ML feedback signals into consistent rewards for RL optimization. Leveraging this framework, we train ML-Agent, driven by a 7B-sized Qwen-2.5 LLM for autonomous ML. Remarkably, despite being trained on merely 9 ML tasks, our 7B-sized ML-Agent outperforms the 671B-sized DeepSeek-R1 agent. Furthermore, it achieves continuous performance improvements and demonstrates exceptional cross-task generalization capabilities.

Positives: The paper is well organized, with each section clearly defined and good use of notation to clearly mark research objectives and contributions made by the authors. The introduction sets up the contributions clearly, and the background/method sections manage to cover a lot of material with varying degrees of success. The figures/graphics provided by the paper also do a good job of expressing what the machine learning task that is being solved is and the proposed solution as it relates to retrosynthesis. The authors focus on a specific ML task, retrosynthesis, is also refreshing as it's applications in the industry are clear. The mathematical equations provide a means to implement the model as well, this also extends to descriptions for the model including layers and optimization functions.

Background: Open-Source Pre-Trained Models (PTMs) and datasets provide extensive resources for various Machine Learning (ML) tasks, yet these resources lack a classification tailored to Software Engineering (SE) needs. Aims: We apply an SE-oriented classification to PTMs and datasets on a popular open-source ML repository, Hugging Face (HF), and analyze the evolution of PTMs over time. Method: We conducted a repository mining study. We started with a systematically gathered database of PTMs and datasets from the HF API. Our selection was refined by analyzing model and dataset cards and metadata, such as tags, and confirming SE relevance using Gemini 1.5 Pro. All analyses are replicable, with a publicly accessible replication package. Results: The most common SE task among PTMs and datasets is code generation, with a primary focus on software development and limited attention to software management. Popular PTMs and datasets mainly target software development. Among ML tasks, text generation is the most common in SE PTMs and datasets. There has been a marked increase in PTMs for SE since 2023 Q2. Conclusions: This study underscores the need for broader task coverage to enhance the integration of ML within SE practices.

Recently, program synthesis driven by large language models (LLMs) has become increasingly popular. However, program synthesis for machine learning (ML) tasks still poses significant challenges. This paper explores a novel form of program synthesis, targeting ML programs, by combining LLMs and automated machine learning (autoML). Specifically, our goal is to fully automate the generation and optimization of the code of the entire ML workflow, from data preparation to modeling and post-processing, utilizing only textual descriptions of the ML tasks. To manage the length and diversity of ML programs, we propose to break each ML program into smaller, manageable parts. Each part is generated separately by the LLM, with careful consideration of their compatibilities. To ensure compatibilities, we design a testing technique for ML programs. Unlike traditional program synthesis, which typically relies on binary evaluations (i.e., correct or incorrect), evaluating ML programs necessitates more than just binary judgments. Therefore, we further assess ML programs numerically and select the optimal programs from a range of candidates using AutoML methods. In experiments across various ML tasks, our method outperforms existing methods in 10 out of 12 tasks for generating ML programs. In addition, autoML significantly improves the performance of the generated ML programs. In experiments, given the textual task description, our method, Text-to-ML, generates the complete and optimized ML program in a fully autonomous process.

In the ever-evolving landscape of machine learning, seamless translation of natural language descriptions into executable code remains a formidable challenge. This paper introduces Linguacodus, an innovative framework designed to tackle this challenge by deploying a dynamic pipeline that iteratively transforms natural language task descriptions into code through high-level data-shaping instructions. The core of Linguacodus is a fine-tuned large language model (LLM), empowered to evaluate diverse solutions for various problems and select the most fitting one for a given task. This paper details the fine-tuning process, and sheds light on how natural language descriptions can be translated into functional code. Linguacodus represents a substantial leap towards automated code generation, effectively bridging the gap between task descriptions and executable code. It holds great promise for advancing machine learning applications across diverse domains. Additionally, we propose an algorithm capable of transforming a natural description of an ML task into code with minimal human interaction. In extensive experiments on a vast machine learning code dataset originating from Kaggle, we showcase the effectiveness of Linguacodus. The investigations highlight its potential applications across diverse domains, emphasizing its impact on applied machine learning in various scientific fields.

The optimization algorithm and its hyperparameters can significantly affect the training speed and resulting model accuracy in machine learning applications. The wish list for an ideal optimizer includes fast and smooth convergence to low error, low computational demand, and general applicability. Our recently introduced continual resilient (CoRe) optimizer has shown superior performance compared to other state-of-the-art first-order gradient-based optimizers for training lifelong machine learning potentials. In this work we provide an extensive performance comparison of the CoRe optimizer and nine other optimization algorithms including the Adam optimizer and resilient backpropagation (RPROP) for diverse machine learning tasks. We analyze the influence of different hyperparameters and provide generally applicable values. The CoRe optimizer yields best or competitive performance in every investigated application, while only one hyperparameter needs to be changed depending on mini-batch or batch learning.

Our research investigates the potential of Large-scale Language Models (LLMs), specifically OpenAI's GPT, in credit risk assessment--a binary classification task. Our findings suggest that LLMs, when directed by judiciously designed prompts and supplemented with domainspecific knowledge, can parallel the performance of traditional Machine Learning (ML) models. Intriguingly, they achieve this with significantly less data--40 times less, utilizing merely 20 data points compared to the ML's 800. LLMs particularly excel in minimizing false positives and enhancing fairness, both being vital aspects of risk analysis. While our results did not surpass those of classical ML models, they underscore the potential of LLMs in analogous tasks, laying a groundwork for future explorations into harnessing the capabilities of LLMs in diverse ML tasks.