Kevin Maik Jablonka, Qianxiang Ai, Alexander Al-Feghali et al. · cambridge
Large-language models (LLMs) such as GPT-4 caught the interest of many scientists. Recent studies suggested that these models could be useful in chemistry and materials science. To explore these possibilities, we organized a hackathon. This article chronicles the projects built as part of this hackathon. Participants employed LLMs for various applications, including predicting properties of molecules and materials, designing novel interfaces for tools, extracting knowledge from unstructured data, and developing new educational applications. The diverse topics and the fact that working prototypes could be generated in less than two days highlight that LLMs will profoundly impact the future of our fields. The rich collection of ideas and projects also indicates that the applications of LLMs are not limited to materials science and chemistry but offer potential benefits to a wide range of scientific disciplines.
Large language model (LLM) configuration evaluation is challenging due to limited evaluation budgets, varying costs, and multiple competing objectives. In this paper, we formulate LLM configuration evaluation as a cost-aware multi-objective bandit problem, where each configuration evaluation incurs a configuration-dependent cost and yields a noisy vector-valued outcome. Under this framework, we study two fundamental problems: online configuration selection and Pareto configuration identification. For online configuration selection, we propose a hypervolume-based UCB algorithm that optimizes an optimistic hypervolume-per-cost index. We establish a budgeted regret bound of order $O\bigl(\sum_{i\ne i^\star}\frac{\log B}{Δ_i}\bigr)$, where $B$ is the evaluation budget, $i^\star$ is the optimal configuration in terms of hypervolume efficiency, and $Δ_i$ is the corresponding efficiency gap of configuration $i$. This bound retains the logarithmic budget dependence of classical single-objective budgeted bandits. For fixed-budget Pareto identification, we develop a cost-aware empirical gap elimination algorithm and prove that its error probability is of order $O\bigl(\exp(-\frac{B}{H_{μ,c}})\bigr)$, where $H_{μ,c}$ is a cost-aware Pareto identification complexity depending on configuration costs and Pareto classification gaps. This error probability decays exponentially with the evaluation budget and recovers the standard Pareto set identification guarantee when all configuration costs are identical. Experiments on LLM configuration evaluation tasks demonstrate that the proposed framework enables efficient online decision-making and accurate cost-aware Pareto identification under limited budgets.
The performance of large language models (LLMs) is highly sensitive to the input prompt, making prompt optimization a critical task. However, real-world application is hindered by three major challenges: (1) the black-box nature of powerful proprietary LLMs, (2) the need for high sample efficiency due to query costs, and (3) the desire for privacy-preserving collaboration among multiple users. To address these challenges simultaneously, we introduce a novel framework for sample-efficient federated prompt optimization based on multi-armed bandits (MABs). The MAB framework is uniquely suited for this problem as it is (1) inherently a black-box optimization method, (2) practically sample-efficient, and (3) enables collaborative learning with theoretically guaranteed benefit from more participating agents. We first propose the Federated Prompt Optimization via Bandits (FedPOB) algorithm, a federated variant of the Linear UCB algorithm, where agents collaborate by sharing model parameters instead of raw data. We then extend our approach to the practical setting of comparative user feedback by introducing FedPOB with Preference Feedback (FedPOB-Pref), an efficient algorithm based on federated dueling bandits. Extensive experiments demonstrate that both FedPOB and FedPOB-Pref significantly outperform existing baselines and that their performance consistently improves as more agents participate in the collaboration, validating the effectiveness of our federated approach.