Yingchun Niu

Zhuo Chen, Xinzhe Yuan, Jianshu Zhang et al.

The high cost and data scarcity in scientific exploration have motivated the use of large language models (LLMs) as knowledge-driven components in Bayesian optimization (BO). However, existing approaches typically embed LLMs directly into the sampling or surrogate modeling pipeline, without fully leveraging their significantly lower evaluation cost compared to real-world experiments. To address this limitation, we propose LLM-Accelerated Bayesian Optimization (LABO), a framework that combines LLM predictions with experimental observations within a single BO loop. LABO employs a gating criterion to dynamically balance the reliance on LLM predictions versus actual experiments. By leveraging inexpensive LLM evaluations to broadly explore the search space and reserving costly real experiments only for regions with high uncertainty, LABO achieves more sample-efficient optimization. We provide a theoretical analysis with a cumulative regret bound that formalizes this efficiency gain. Empirical results across diverse scientific tasks demonstrate that LABO consistently outperforms existing methods under identical experimental budgets. Our results suggest that LABO offers a practical and theoretically grounded approach for integrating LLMs into scientific discovery workflows.

Chao Qi, Jianqin Yin, Meng Chen et al.

Existing class-incremental learning methods in 3D point clouds rely on exemplars (samples of former classes) to resist the catastrophic forgetting of models, and exemplar-free settings will greatly degrade the performance. For exemplar-free incremental learning, the pre-trained model methods have achieved state-of-the-art results in 2D domains. However, these methods cannot be migrated to the 3D domains due to the limited pre-training datasets and insufficient focus on fine-grained geometric details. This paper breaks through these limitations, proposing a basic shape dataset with zero collection cost for model pre-training. It helps a model obtain extensive knowledge of 3D geometries. Based on this, we propose a framework embedded with 3D geometry knowledge for incremental learning in point clouds, compatible with exemplar-free (-based) settings. In the incremental stage, the geometry knowledge is extended to represent objects in point clouds. The class prototype is calculated by regularizing the data representation with the same category and is kept adjusting in the learning process. It helps the model remember the shape features of different categories. Experiments show that our method outperforms other baseline methods by a large margin on various benchmark datasets, considering both exemplar-free (-based) settings.

Tianhang Zhou, Yingchun Niu, Xingying Lan et al.

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.