论文标题
塔塔鲁斯:现实和实用的逆分子设计的基准测试平台
Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
论文作者
论文摘要
具有预期特性设计分子的化学空间的有效探索可以加速地发现药物,材料和催化剂,并且是化学中最重要的杰出挑战之一。在最近的计算机电源和人工智能开发方面的激增的鼓励下,已经开发了许多算法来解决这个问题。但是,尽管近年来出现了许多新方法,但在开发现实的基准测试中取得了相对较少的进步,这些基准反映了现实世界应用分子设计的复杂性。在这项工作中,我们开发了一套实用的基准任务,这些任务依靠分子系统的物理模拟,模仿了现实生活中的分子设计问题,用于材料,药物和化学反应。此外,我们通过演示如何比较几种算法的算法家族的性能,证明了新基准设置的实用性和易用性。令人惊讶的是,我们发现模型性能可以在很大程度上取决于基准域。我们认为,我们的基准套件将有助于将领域推向更现实的分子设计基准,并将反分子设计算法的发展开发更接近设计分子,从而解决学术界和行业中的现有问题。
The efficient exploration of chemical space to design molecules with intended properties enables the accelerated discovery of drugs, materials, and catalysts, and is one of the most important outstanding challenges in chemistry. Encouraged by the recent surge in computer power and artificial intelligence development, many algorithms have been developed to tackle this problem. However, despite the emergence of many new approaches in recent years, comparatively little progress has been made in developing realistic benchmarks that reflect the complexity of molecular design for real-world applications. In this work, we develop a set of practical benchmark tasks relying on physical simulation of molecular systems mimicking real-life molecular design problems for materials, drugs, and chemical reactions. Additionally, we demonstrate the utility and ease of use of our new benchmark set by demonstrating how to compare the performance of several well-established families of algorithms. Surprisingly, we find that model performance can strongly depend on the benchmark domain. We believe that our benchmark suite will help move the field towards more realistic molecular design benchmarks, and move the development of inverse molecular design algorithms closer to designing molecules that solve existing problems in both academia and industry alike.