Cyber Academia-Chemical Engineering (CA-ChemE): A Living Digital Town for Self-Directed Research Evolution and Emergent Scientific Discovery

The rapid advancement of artificial intelligence (AI) has demonstrated substantial potential in chemical engineering, yet existing AI systems remain limited in interdisciplinary collaboration and exploration of uncharted problems. To address these issues, we present the Cyber Academia-Chemical Engineering (CA-ChemE) system, a living digital town that enables self-directed research evolution and emergent scientific discovery through multi-agent collaboration. By integrating domain-specific knowledge bases, knowledge enhancement technologies, and collaboration agents, the system successfully constructs an intelligent ecosystem capable of deep professional reasoning and efficient interdisciplinary collaboration. Our findings demonstrate that knowledge base-enabled enhancement mechanisms improved dialogue quality scores by 10-15% on average across all seven expert agents, fundamentally ensuring technical judgments are grounded in verifiable scientific evidence. However, we observed a critical bottleneck in cross-domain collaboration efficiency, prompting the introduction of a Collaboration Agent (CA) equipped with ontology engineering capabilities. CA's intervention achieved 8.5% improvements for distant-domain expert pairs compared to only 0.8% for domain-proximate pairs - a 10.6-fold difference - unveiling the "diminished collaborative efficiency caused by knowledge-base gaps" effect. This study demonstrates how carefully designed multi-agent architectures can provide a viable pathway toward autonomous scientific discovery in chemical engineering.

Locally-Deployed Chain-of-Thought (CoT) Reasoning Model in Chemical Engineering: Starting from 30 Experimental Data

In the field of chemical engineering, traditional data-processing and prediction methods face significant challenges. Machine-learning and large-language models (LLMs) also have their respective limitations. This paper explores the application of the Chain-of-Thought (CoT) reasoning model in chemical engineering, starting from 30 experimental data points. By integrating traditional surrogate models like Gaussian processes and random forests with powerful LLMs such as DeepSeek-R1, a hierarchical architecture is proposed. Two CoT-building methods, Large Language Model-Chain of Thought (LLM-CoT) and Machine Learning-Large Language Model-Chain of Thought (ML-LLM-CoT), are studied. The LLM-CoT combines local models DeepSeek-r1:14b and Qwen2:7b with Ollama. The ML-LLM-CoT integrates a pre-trained Gaussian ML model with the LLM-based CoT framework. Our results show that during construction, ML-LLM-CoT is more efficient. It only has 2 points that require rethink and a total of 4 rethink times, while LLM-CoT has 5 points that need to be re-thought and 34 total rethink times. In predicting the solubility of 20 molecules with dissimilar structures, the number of molecules with a prediction deviation higher than 100\% for the Gaussian model, LLM-CoT, and ML-LLM-CoT is 7, 6, and 4 respectively. These results indicate that ML-LLM-CoT performs better in controlling the number of high-deviation molecules, optimizing the average deviation, and achieving a higher success rate in solubility judgment, providing a more reliable method for chemical engineering and molecular property prediction. This study breaks through the limitations of traditional methods and offers new solutions for rapid property prediction and process optimization in chemical engineering.