scientific hypothesis
MOOSE-Chem3: Toward Experiment-Guided Hypothesis Ranking via Simulated Experimental Feedback
Liu, Wanhao, Yang, Zonglin, Wang, Jue, Bing, Lidong, Zhang, Di, Zhou, Dongzhan, Li, Yuqiang, Li, Houqiang, Cambria, Erik, Ouyang, Wanli
Hypothesis ranking is vital for automated scientific discovery, especially in cost-intensive, throughput-limited natural science domains. Current methods focus on pre-experiment ranking, relying solely on language model reasoning without empirical feedback. We introduce experiment-guided ranking, which prioritizes hypotheses based on feedback from prior tests. Due to the impracticality of real experiments, we propose a simulator grounded in domain-specific concepts that models hypothesis performance as a function of similarity to a hidden ground truth, perturbed by noise. Validated against 124 hypotheses with experimentally reported outcomes, the simulator approximates real results with consistent trend alignment. Although deviations exist, they mimic wet-lab noise, promoting more robust ranking strategies. We frame experiment-guided ranking as a sequential decision-making problem and propose an in-context reinforcement learning (ICRL) framework. Our LLM-based policy decomposes hypotheses into functional elements, clusters them by mechanistic roles, and prioritizes recombinations based on feedback. Experiments show our approach significantly outperforms pre-experiment baselines and strong ablations. Our toolkit, comprising the simulator and ICRL framework, enables systematic research on experiment-guided ranking, with the policy serving as a strong proof of concept.
What Are Research Hypotheses?
Over the past decades, alongside advancements in natural language processing, significant attention has been paid to training models to automatically extract, understand, test, and generate hypotheses in open and scientific domains. However, interpretations of the term \emph{hypothesis} for various natural language understanding (NLU) tasks have migrated from traditional definitions in the natural, social, and formal sciences. Even within NLU, we observe differences defining hypotheses across literature. In this paper, we overview and delineate various definitions of hypothesis. Especially, we discern the nuances of definitions across recently published NLU tasks. We highlight the importance of well-structured and well-defined hypotheses, particularly as we move toward a machine-interpretable scholarly record.
Bayes-Entropy Collaborative Driven Agents for Research Hypotheses Generation and Optimization
Duan, Shiyang, Tian, Yuan, Bing, Qi, Shao, Xiaowei
The exponential growth of scientific knowledge has made the automated generation of scientific hypotheses that combine novelty, feasibility, and research value a core challenge. Existing methods based on large language models fail to systematically model the inherent in hypotheses or incorporate the closed-loop feedback mechanisms crucial for refinement. This paper proposes a multi-agent collaborative framework called HypoAgents, which for the first time integrates Bayesian reasoning with an information entropy-driven search mechanism across three stages-hypotheses generation, evidence validation, and hypotheses Refinement-to construct an iterative closed-loop simulating scientists' cognitive processes. Specifically, the framework first generates an initial set of hypotheses through diversity sampling and establishes prior beliefs based on a composite novelty-relevance-feasibility (N-R-F) score. It then employs etrieval-augmented generation (RAG) to gather external literature evidence, updating the posterior probabilities of hypotheses using Bayes' theorem. Finally, it identifies high-uncertainty hypotheses using information entropy $H = - \sum {{p_i}\log {p_i}}$ and actively refines them, guiding the iterative optimization of the hypothesis set toward higher quality and confidence. Experimental results on the ICLR 2025 conference real-world research question dataset (100 research questions) show that after 12 optimization iterations, the average ELO score of generated hypotheses improves by 116.3, surpassing the benchmark of real paper abstracts by 17.8, while the framework's overall uncertainty, as measured by Shannon entropy, decreases significantly by 0.92. This study presents an interpretable probabilistic reasoning framework for automated scientific discovery, substantially improving the quality and reliability of machine-generated research hypotheses.
Toward Reliable Scientific Hypothesis Generation: Evaluating Truthfulness and Hallucination in Large Language Models
Xiong, Guangzhi, Xie, Eric, Williams, Corey, Kim, Myles, Shariatmadari, Amir Hassan, Guo, Sikun, Bekiranov, Stefan, Zhang, Aidong
Large language models (LLMs) have shown significant potential in scientific disciplines such as biomedicine, particularly in hypothesis generation, where they can analyze vast literature, identify patterns, and suggest research directions. However, a key challenge lies in evaluating the truthfulness of generated hypotheses, as verifying their accuracy often requires substantial time and resources. Additionally, the hallucination problem in LLMs can lead to the generation of hypotheses that appear plausible but are ultimately incorrect, undermining their reliability. To facilitate the systematic study of these challenges, we introduce Truth-Hypo, a benchmark for assessing the capabilities of LLMs in generating truthful scientific hypotheses, and KnowHD, a knowledge-based hallucination detector to evaluate how well hypotheses are grounded in existing knowledge. Our results show that LLMs struggle to generate truthful hypotheses. By analyzing hallucinations in reasoning steps, we demonstrate that the groundedness scores provided by KnowHD serve as an effective metric for filtering truthful hypotheses from the diverse outputs of LLMs.
Automating Exploratory Proteomics Research via Language Models
Ding, Ning, Qu, Shang, Xie, Linhai, Li, Yifei, Liu, Zaoqu, Zhang, Kaiyan, Xiong, Yibai, Zuo, Yuxin, Chen, Zhangren, Hua, Ermo, Lv, Xingtai, Sun, Youbang, Li, Yang, Li, Dong, He, Fuchu, Zhou, Bowen
With the development of artificial intelligence, its contribution to science is evolving from simulating a complex problem to automating entire research processes and producing novel discoveries. Achieving this advancement requires both specialized general models grounded in real-world scientific data and iterative, exploratory frameworks that mirror human scientific methodologies. In this paper, we present PROTEUS, a fully automated system for scientific discovery from raw proteomics data. PROTEUS uses large language models (LLMs) to perform hierarchical planning, execute specialized bioinformatics tools, and iteratively refine analysis workflows to generate high-quality scientific hypotheses. The system takes proteomics datasets as input and produces a comprehensive set of research objectives, analysis results, and novel biological hypotheses without human intervention. We evaluated PROTEUS on 12 proteomics datasets collected from various biological samples (e.g. immune cells, tumors) and different sample types (single-cell and bulk), generating 191 scientific hypotheses. These were assessed using both automatic LLM-based scoring on 5 metrics and detailed reviews from human experts. Results demonstrate that PROTEUS consistently produces reliable, logically coherent results that align well with existing literature while also proposing novel, evaluable hypotheses. The system's flexible architecture facilitates seamless integration of diverse analysis tools and adaptation to different proteomics data types. By automating complex proteomics analysis workflows and hypothesis generation, PROTEUS has the potential to considerably accelerate the pace of scientific discovery in proteomics research, enabling researchers to efficiently explore large-scale datasets and uncover biological insights.
Can Large Language Models Discern Evidence for Scientific Hypotheses? Case Studies in the Social Sciences
Koneru, Sai, Wu, Jian, Rajtmajer, Sarah
Hypothesis formulation and testing are central to empirical research. A strong hypothesis is a best guess based on existing evidence and informed by a comprehensive view of relevant literature. However, with exponential increase in the number of scientific articles published annually, manual aggregation and synthesis of evidence related to a given hypothesis is a challenge. Our work explores the ability of current large language models (LLMs) to discern evidence in support or refute of specific hypotheses based on the text of scientific abstracts. We share a novel dataset for the task of scientific hypothesis evidencing using community-driven annotations of studies in the social sciences. We compare the performance of LLMs to several state-of-the-art benchmarks and highlight opportunities for future research in this area. The dataset is available at https://github.com/Sai90000/ScientificHypothesisEvidencing.git
Can ChatGPT be used to generate scientific hypotheses?
Park, Yang Jeong, Kaplan, Daniel, Ren, Zhichu, Hsu, Chia-Wei, Li, Changhao, Xu, Haowei, Li, Sipei, Li, Ju
We investigate whether large language models can perform the creative hypothesis generation that human researchers regularly do. While the error rate is high, generative AI seems to be able to effectively structure vast amounts of scientific knowledge and provide interesting and testable hypotheses. The future scientific enterprise may include synergistic efforts with a swarm of "hypothesis machines", challenged by automated experimentation and adversarial peer reviews. In a university or research institute, a significant portion of fresh ideas arises out of discussions.
Guide to Advanced Concepts in Statistics for Data Science
Statistics is a branch of mathematics that deals with quantified models and representations to analyze and perform experiments on real-world data. The fundamental benefit of statistics is that it conveys information in a straightforward manner. The role of statistics in data science and data analytics can not be underlined because it provides powerful tools and strategies for identifying the hidden patterns and aspects of data which most of the time plays a crucial role in data-driven decisions. Today we are going to see the major and popular concepts of advanced statistics. These concepts are also referred to as inferential statistics which are used when there is a need for critical analysis of data.
How big data and AI can help you generate your scientific hypothesis
Ask a researcher what challenges they face in their everyday work, and chances are they will tell you it's about staying up to date on what's happening in their field -- keeping a close watch on what other research groups are doing and keeping an eye open for potential collaborators and new research opportunities. So how much of that work can be handed over to software? A new pilot between Elsevier and the Euretos AI platform aims to use big data and machine learning to scan millions of journal articles and hundreds of databases to make connections and suggest new hypotheses for researchers to investigate. Staying up to date is all about making the right connections and figuring out the "must-read" articles. Researchers help each other with this.
7 Free Machine Learning Courses
Machine Learning is a scientific field addressing the question "How can we program systems to automatically learn and to improve with experience?" We study learning from many kinds of experience, such as learning to predict which medical patients will respond to which treatments, by analyzing experience captured in databases of online medical records. We also study mobile robots that learn how to successfully navigate based on experience they gather from sensors as they roam their environment, and computer aids for scientific discovery that combine initial scientific hypotheses with new experimental data to automatically produce refined scientific hypotheses that better fit observed data.