arXiv:2409.05196cs.RO2024-09

用机器人+AI自动探索晶体多型,快速定位最佳结晶条件。

AI-Driven Robotic Crystal Explorer for Rapid Polymorph Identification

  • 构建闭环机器视觉系统,用AI识别并分类多组分晶体
  • 仅用少量实验就绘制出高维相图,准确找到各多型最优生长条件
  • 适合材料研发、药物结晶等需高效筛选多型的场景

结晶是实现纯化及通过晶体学方法表征材料结构与物性的关键过程。不同条件可导致多种晶体多型,其物理性质各异,可按需定制材料性能。然而,结晶条件的高维组合及其相互作用使得全面探索耗时耗力且成本高昂。本文提出一种自动化、高通量的机器人结晶搜索引擎,集成闭环计算机视觉系统与机器学习算法,在多组分机器人平台上实现晶体自动识别与分类。以一种典型多型体系为例,仅通过少量实验即完成对相对多型含量变化的系统探索,构建出高维相图,无需昂贵的晶体学分析。该方法可高效识别特定条件下所有可能的多型,并确定每种多型的最佳结晶参数。

原文摘要 · Abstract (English)

Crystallisation is an important phenomenon which facilitates the purification as well as structural and bulk phase material characterisation using crystallographic methods. However, different conditions can lead to a vast set of different crystal structure polymorphs and these often exhibit different physical properties, allowing materials to be tailored to specific purposes. This means the high dimensionality that can result from variations in the conditions which affect crystallisation, and the interaction between them, means that exhaustive exploration is difficult, time-consuming, and costly to explore. Herein we present a robotic crystal search engine for the automated and efficient high-throughput approach to the exploration of crystallisation conditions. The system comprises a closed-loop computer crystal-vision system that uses machine learning to both identify crystals and classify their identity in a multiplexed robotic platform. By exploring the formation of a well-known polymorph, we were able to show how a robotic system could be used to efficiently search experimental space as a function of relative polymorph amount and efficiently create a high dimensionality phase diagram with minimal experimental budget and without expensive analytical techniques such as crystallography. In this way, we identify the set of polymorphs possible within a set of experimental conditions, as well as the optimal values of these conditions to grow each polymorph.

晶体多型机器人AI搜索材料设计

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