Most of the current transformer-based chemical language models are pre-trained on millions to billions of molecules. However, the improvement from such scaling in dataset size is not confidently linked to improved molecular property prediction. The aim of this study is to investigate and overcome some of the limitations of transformer models in predicting molecular properties. Specifically, we examine the impact of pre-training dataset size and diversity on the performance of transformer models and investigate the use of domain adaptation as a technique for improving model performance. First, our findings indicate that increasing pretraining dataset size beyond 400K molecules from the GuacaMol dataset does not result in a significant improvement on four ADME endpoints, namely, solubility, permeability, microsomal stability, and plasma protein binding. Second, our results demonstrate that using domain adaptation by further training the transformer model on a small set of domain-relevant molecules, i.e., a few hundred to a few thousand, using multi-task regression of physicochemical properties was sufficient to significantly improve performance for three out of the four investigated ADME endpoints (P-value < 0.001). Finally, we observe that a model pre-trained on 400K molecules and domain adopted on a few hundred/thousand molecules performs similarly (P-value > 0.05) to more complicated transformer models like MolBERT(pre-trained on 1.3M molecules) and MolFormer (pre-trained on 100M molecules). A comparison to a random forest model trained on basic physicochemical properties showed similar performance to the examined transformer models. We believe that current transformer models can be improved through further systematic analysis of pre-training and downstream data, pre-training objectives, and scaling laws, ultimately leading to better and more helpful models.

Automatic Essay Scoring (AES) is a well-established educational pursuit that employs machine learning to evaluate student-authored essays. While much effort has been made in this area, current research primarily focuses on either (i) boosting the predictive accuracy of an AES model for a specific prompt (i.e., developing prompt-specific models), which often heavily relies on the use of the labeled data from the same target prompt; or (ii) assessing the applicability of AES models developed on non-target prompts to the intended target prompt (i.e., developing the AES models in a cross-prompt setting). Given the inherent bias in machine learning and its potential impact on marginalized groups, it is imperative to investigate whether such bias exists in current AES methods and, if identified, how it intervenes with an AES model's accuracy and generalizability. Thus, our study aimed to uncover the intricate relationship between an AES model's accuracy, fairness, and generalizability, contributing practical insights for developing effective AES models in real-world education. To this end, we meticulously selected nine prominent AES methods and evaluated their performance using seven metrics on an open-sourced dataset, which contains over 25,000 essays and various demographic information about students such as gender, English language learner status, and economic status. Through extensive evaluations, we demonstrated that: (1) prompt-specific models tend to outperform their cross-prompt counterparts in terms of predictive accuracy; (2) prompt-specific models frequently exhibit a greater bias towards students of different economic statuses compared to cross-prompt models; (3) in the pursuit of generalizability, traditional machine learning models coupled with carefully engineered features hold greater potential for achieving both high accuracy and fairness than complex neural network models.