Wei Lai, Fu Nihang, Song Yuqi, Wang Qian, Hu Jianjun
Department of Computer Science and Engineering, University of South Carolina, Columbia, SC, 29201, USA.
Department of Chemistry and Biochemistry, University of South Carolina, Columbia, SC, 29201, USA.
J Cheminform. 2023 Sep 25;15(1):88. doi: 10.1186/s13321-023-00759-z.
Self-supervised neural language models have recently found wide applications in the generative design of organic molecules and protein sequences as well as representation learning for downstream structure classification and functional prediction. However, most of the existing deep learning models for molecule design usually require a big dataset and have a black-box architecture, which makes it difficult to interpret their design logic. Here we propose the Generative Molecular Transformer (GMTransformer), a probabilistic neural network model for generative design of molecules. Our model is built on the blank filling language model originally developed for text processing, which has demonstrated unique advantages in learning the "molecules grammars" with high-quality generation, interpretability, and data efficiency. Benchmarked on the MOSES datasets, our models achieve high novelty and Scaf compared to other baselines. The probabilistic generation steps have the potential in tinkering with molecule design due to their capability of recommending how to modify existing molecules with explanation, guided by the learned implicit molecule chemistry. The source code and datasets can be accessed freely at https://github.com/usccolumbia/GMTransformer.
自监督神经语言模型最近在有机分子和蛋白质序列的生成设计以及下游结构分类和功能预测的表征学习中得到了广泛应用。然而,大多数现有的用于分子设计的深度学习模型通常需要一个大数据集,并且具有黑箱架构,这使得难以解释它们的设计逻辑。在此,我们提出了生成分子变压器(GMTransformer),一种用于分子生成设计的概率神经网络模型。我们的模型基于最初为文本处理开发的填空语言模型构建,该模型在学习“分子语法”方面具有独特优势,能够实现高质量生成、可解释性和数据效率。在MOSES数据集上进行基准测试时,我们的模型与其他基线相比具有更高的新颖性和Scaf。概率生成步骤具有调整分子设计的潜力,因为它们能够在所学的隐式分子化学的指导下,推荐如何修改现有分子并给出解释。源代码和数据集可在https://github.com/usccolumbia/GMTransformer上免费获取。