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Transforming Science with Large Language Models: A Survey on AI-assisted Scientific Discovery, Experimentation, Content Generation, and Evaluation
Eger, Steffen, Cao, Yong, D'Souza, Jennifer, Geiger, Andreas, Greisinger, Christian, Gross, Stephanie, Hou, Yufang, Krenn, Brigitte, Lauscher, Anne, Li, Yizhi, Lin, Chenghua, Moosavi, Nafise Sadat, Zhao, Wei, Miller, Tristan
With the advent of large multimodal language models, science is now at a threshold of an AI-based technological transformation. Recently, a plethora of new AI models and tools has been proposed, promising to empower researchers and academics worldwide to conduct their research more effectively and efficiently. This includes all aspects of the research cycle, especially (1) searching for relevant literature; (2) generating research ideas and conducting experimentation; generating (3) text-based and (4) multimodal content (e.g., scientific figures and diagrams); and (5) AI-based automatic peer review. In this survey, we provide an in-depth overview over these exciting recent developments, which promise to fundamentally alter the scientific research process for good. Our survey covers the five aspects outlined above, indicating relevant datasets, methods and results (including evaluation) as well as limitations and scope for future research. Ethical concerns regarding shortcomings of these tools and potential for misuse (fake science, plagiarism, harms to research integrity) take a particularly prominent place in our discussion. We hope that our survey will not only become a reference guide for newcomers to the field but also a catalyst for new AI-based initiatives in the area of "AI4Science".
Holistically Guided Monte Carlo Tree Search for Intricate Information Seeking
Ren, Ruiyang, Wang, Yuhao, Li, Junyi, Jiang, Jinhao, Zhao, Wayne Xin, Wang, Wenjie, Chua, Tat-Seng
In the era of vast digital information, the sheer volume and heterogeneity of available information present significant challenges for intricate information seeking. Users frequently face multistep web search tasks that involve navigating vast and varied data sources. This complexity demands every step remains comprehensive, accurate, and relevant. However, traditional search methods often struggle to balance the need for localized precision with the broader context required for holistic understanding, leaving critical facets of intricate queries underexplored. In this paper, we introduce an LLM-based search assistant that adopts a new information seeking paradigm with holistically guided Monte Carlo tree search (HG-MCTS). We reformulate the task as a progressive information collection process with a knowledge memory and unite an adaptive checklist with multi-perspective reward modeling in MCTS. The adaptive checklist provides explicit sub-goals to guide the MCTS process toward comprehensive coverage of complex user queries. Simultaneously, our multi-perspective reward modeling offers both exploration and retrieval rewards, along with progress feedback that tracks completed and remaining sub-goals, refining the checklist as the tree search progresses. By striking a balance between localized tree expansion and global guidance, HG-MCTS reduces redundancy in search paths and ensures that all crucial aspects of an intricate query are properly addressed. Extensive experiments on real-world intricate information seeking tasks demonstrate that HG-MCTS acquires thorough knowledge collections and delivers more accurate final responses compared with existing baselines.
Oracular Programming: A Modular Foundation for Building LLM-Enabled Software
Laurent, Jonathan, Platzer, André
Large Language Models have proved surprisingly effective at solving a wide range of tasks from just a handful of examples. However, their lack of reliability and modularity limits their capacity to tackle large problems that require many steps of reasoning. In response, researchers have proposed advanced pipelines that leverage domain-specific knowledge to chain smaller prompts, provide intermediate feedback and improve performance through search. However, the current complexity of writing, tuning, maintaining and improving such pipelines has limited their sophistication. We propose oracular programming, a foundational paradigm for building LLM-enabled applications that lets domain experts express high-level problem-solving strategies as programs with unresolved choice points. These choice points are resolved at runtime by LLMs, which generalize from user-provided examples of correct and incorrect decisions. An oracular program is composed of three orthogonal components: a strategy that consists in a nondeterministic program with choice points that can be reified into a search tree, a policy that specifies how to navigate this tree with the help of LLM oracles, and a set of demonstrations that describe successful and unsuccessful search tree navigation scenarios across diverse problem instances. Each component is expressed in a dedicated programming language and can be independently improved or substituted. We address the key programming language design challenges of modularly composing oracular programs and enforcing consistency between their components as they evolve.
Review for NeurIPS paper: RandAugment: Practical Automated Data Augmentation with a Reduced Search Space
Weaknesses: The paper only shows proxy task complicated search space may not work as well as using a simple search task without much approximation. It doesn't really tell us what happens if a complicated search space can be efficiently explored on the real task. In this sense, this paper is only a reflection of current practice, without providing a clear direction forward. In fact, the simplification of this paper (reducing the search space to number of op to apply, and the shared magnitude of ops) seems like an over-kill. By doing that, it misses an opportunity to answer some interesting question, such as: "Does assigning a different magnitude to different ops useful at all in auto data augmentation"?
Review for NeurIPS paper: RandAugment: Practical Automated Data Augmentation with a Reduced Search Space
This paper got mixed reviews. The original ratings are 6,5,5,6. On the positive side, reviewers think the paper solves an important problem. Data augmentation is recognized to be an important step for improving machine learning model performance. However, existing auto data augmentation methods are typically very costly.
Review for NeurIPS paper: Cream of the Crop: Distilling Prioritized Paths For One-Shot Neural Architecture Search
Weaknesses: The search space is not the same as the google publications but similar to once-for-all. The se-ratio is 0.25 in this paper's code, the expansion rates are {4,6} in this paper and the maximum depth is 5 in every stage, slightly different. Thus, please report #params in Tab. 1. L120. In this paper, the author uses 2K images as the validation set (L212) and use the validation loss to train the meta-network M. I'm curious that the author claim that this step is time-consuming (L159), then how many iterations in total are used for updating M in this paper? The Kendall rank is important, and I prefer more results.
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SUMMARY The paper introduces a principled approach to generate a diverse set of relevant object proposals. This is formulated as optimizing a function F defined on sets of bounding boxes. This function is defined as a sum of a relevance term (which encourages individual bounding boxes to be likely to contain an object) and a diversity term. For optimization they commit to a greedy approach which iteratively adds the most promising bounding box, until the desired number of proposals was generated. The greedy procedure was motivated by existing theoretical guarantees on the obtained solution when F is submodular and monotone.
Learning Semantics-aware Search Operators for Genetic Programming
Wyrwiński, Piotr, Krawiec, Krzysztof
Fitness landscapes in test-based program synthesis are known to be extremely rugged, with even minimal modifications of programs often leading to fundamental changes in their behavior and, consequently, fitness values. Relying on fitness as the only guidance in iterative search algorithms like genetic programming is thus unnecessarily limiting, especially when combined with purely syntactic search operators that are agnostic about their impact on program behavior. In this study, we propose a semantics-aware search operator that steers the search towards candidate programs that are valuable not only actually (high fitness) but also only potentially, i.e. are likely to be turned into high-quality solutions even if their current fitness is low. The key component of the method is a graph neural network that learns to model the interactions between program instructions and processed data, and produces a saliency map over graph nodes that represents possible search decisions. When applied to a suite of symbolic regression benchmarks, the proposed method outperforms conventional tree-based genetic programming and the ablated variant of the method.
Quantum Circuit Design using a Progressive Widening Monte Carlo Tree Search
Lipardi, Vincenzo, Dibenedetto, Domenica, Stamoulis, Georgios, Winands, Mark H. M.
The performance of Variational Quantum Algorithms (VQAs) strongly depends on the choice of the parameterized quantum circuit to optimize. One of the biggest challenges in VQAs is designing quantum circuits tailored to the particular problem and to the quantum hardware. This article proposes a gradient-free Monte Carlo Tree Search (MCTS) technique to automate the process of quantum circuit design. It introduces a novel formulation of the action space based on a sampling scheme and a progressive widening technique to explore the space dynamically. When testing our MCTS approach on the domain of random quantum circuits, MCTS approximates unstructured circuits under different values of stabilizer R\'enyi entropy. It turns out that MCTS manages to approximate the benchmark quantum states independently from their degree of nonstabilizerness. Next, our technique exhibits robustness across various application domains, including quantum chemistry and systems of linear equations. Compared to previous MCTS research, our technique reduces the number of quantum circuit evaluations by a factor of 10 to 100 while achieving equal or better results. In addition, the resulting quantum circuits have up to three times fewer CNOT gates.
Review for NeurIPS paper: Sub-linear Regret Bounds for Bayesian Optimisation in Unknown Search Spaces
Additional Feedback: Algorithm 2. X_t is never defined. I assumed that X_t is defined by Equation 2 like Algorithm 1. Authors mentioned the same computational budget for acquisition function optimization. What is the optimizer though? Constrained optimization of the acquisition function inside H_t (Equation 3) does not seem trivial. It isn't mentioned anywhere how the acquisition funciton was optimized.