Kexin Chen

Kexin Chen, Guangyong Chen, Junyou Li et al.

Artificial intelligence has deeply revolutionized the field of medicinal chemistry with many impressive applications, but the success of these applications requires a massive amount of training samples with high-quality annotations, which seriously limits the wide usage of data-driven methods. In this paper, we focus on the reaction yield prediction problem, which assists chemists in selecting high-yield reactions in a new chemical space only with a few experimental trials. To attack this challenge, we first put forth MetaRF, an attention-based differentiable random forest model specially designed for the few-shot yield prediction, where the attention weight of a random forest is automatically optimized by the meta-learning framework and can be quickly adapted to predict the performance of new reagents while given a few additional samples. To improve the few-shot learning performance, we further introduce a dimension-reduction based sampling method to determine valuable samples to be experimentally tested and then learned. Our methodology is evaluated on three different datasets and acquires satisfactory performance on few-shot prediction. In high-throughput experimentation (HTE) datasets, the average yield of our methodology's top 10 high-yield reactions is relatively close to the results of ideal yield selection.

Haoran Yang, Yinan Zhang, Wenjie Zhang et al.

Nowadays, industrial hybrid modeling which integrates both mechanistic modeling and machine learning-based modeling techniques has attracted increasing interest from scholars due to its high accuracy, low computational cost, and satisfactory interpretability. Nevertheless, the existing industrial hybrid modeling methods still face two main limitations. First, current research has mainly focused on applying a single machine learning method to one specific task, failing to develop a comprehensive machine learning architecture suitable for modeling tasks, which limits their ability to effectively represent complex industrial scenarios. Second, industrial datasets often contain underlying associations (e.g., monotonicity or periodicity) that are not adequately exploited by current research, which can degrade model's predictive performance. To address these limitations, this paper proposes the Recurrent Perceptron-based Channel Attention Transformer Encoder (RP-CATE), with three distinctive characteristics: 1: We developed a novel architecture by replacing the self-attention mechanism with channel attention and incorporating our proposed Recurrent Perceptron (RP) Module into Transformer, achieving enhanced effectiveness for industrial modeling tasks compared to the original Transformer. 2: We proposed a new data type called Pseudo-Image Data (PID) tailored for channel attention requirements and developed a cyclic sliding window method for generating PID. 3: We introduced the concept of Pseudo-Sequential Data (PSD) and a method for converting industrial datasets into PSD, which enables the RP Module to capture the underlying associations within industrial dataset more effectively. An experiment aimed at hybrid modeling in chemical engineering was conducted by using RP-CATE and the experimental results demonstrate that RP-CATE achieves the best performance compared to other baseline models.