.png){kind=icon}
返回
Understanding and improving zeroth-order optimization methods on AI-driven molecule optimization
.png){kind=icon}
OA
AI
DOI：10.1039/d3dd00076a.png)
.png){kind=icon}
.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
Molecule optimization is an important problem in chemical discovery and has been approached using many techniques, including generative modeling, reinforcement learning, genetic algorithms, and much more. Recent work has also applied zeroth-order (ZO) optimization, a subset of gradient-free optimization that solves problems similarly to gradient-based methods, for optimizing latent vector representations from an autoencoder. In this paper, we study the effectiveness of various ZO optimization methods for optimizing molecular objectives, which are characterized by variable smoothness, infrequent optima, and other challenges. We provide insights into the robustness of various ZO optimizers in this setting, show the underperformance of the ZO gradient descent (ZO-GD) and advantages of the ZO sign-based gradient descent (ZO-signGD), discuss how ZO optimization can be used practically in realistic discovery tasks, and demonstrate the potential effectiveness of ZO optimization methods on widely used benchmark tasks from the Guacamol suite. The code is available at: https://github.com/IBM/QMO-bench. We benchmark zeroth-order methods for molecule optimization and discuss how they may be effectively used for practical molecule discovery.
期刊
IF:
5.6
论文数:
997
被引数:
1.7K
机构
引用论文
A graph-based genetic algorithm and generative model/Monte Carlo tree search for the exploration of chemical space基于图的遗传算法和生成模型/蒙特卡洛树搜索的化学空间探索.png)
CHEMICAL SCIENCE
OAAI
CHEMICAL SCIENCEIF7.4
OAAI分享收藏SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules微笑，一种化学语言和信息系统。1.介绍方法和编码规则
PREAI
分享收藏Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules使用数据驱动的分子连续表示的自动化学设计ACS CENTRAL SCIENCEOAAI
ACS CENTRAL SCIENCEIF10.4
OAAI分享收藏Learning continuous and data-driven molecular descriptors by translating equivalent chemical representations通过翻译等效化学表示来学习连续的和数据驱动的分子描述符CHEMICAL SCIENCEOAAI
CHEMICAL SCIENCEIF7.4
OAAI分享收藏
查看更多内容