Unsupervised Learning of Molecular Embeddings for Enhanced Clustering and Emergent Properties for Chemical Compounds

The detailed analysis of molecular structures and properties holds great potential for drug development discovery through machine learning. Developing an emergent property in the model to understand molecules would broaden the horizons for development with a new computational tool. We introduce various methods to detect and cluster chemical compounds based on their SMILES data. Our first method, analyzing the graphical structures of chemical compounds using embedding data, employs vector search to meet our threshold value. The results yielded pronounced, concentrated clusters, and the method produced favorable results in querying and understanding the compounds. We also used natural language description embeddings stored in a vector database with GPT3.5, which outperforms the base model. Thus, we introduce a similarity search and clustering algorithm to aid in searching for and interacting with molecules, enhancing efficiency in chemical exploration and enabling future development of emergent properties in molecular property prediction models.

On the Generalization of Training-based ChatGPT Detection Methods

ChatGPT is one of the most popular language models which achieve amazing performance on various natural language tasks. Consequently, there is also an urgent need to detect the texts generated ChatGPT from human written. One of the extensively studied methods trains classification models to distinguish both. However, existing studies also demonstrate that the trained models may suffer from distribution shifts (during test), i.e., they are ineffective to predict the generated texts from unseen language tasks or topics. In this work, we aim to have a comprehensive investigation on these methods' generalization behaviors under distribution shift caused by a wide range of factors, including prompts, text lengths, topics, and language tasks. To achieve this goal, we first collect a new dataset with human and ChatGPT texts, and then we conduct extensive studies on the collected dataset. Our studies unveil insightful findings which provide guidance for developing future methodologies or data collection strategies for ChatGPT detection.