在模板中学习可以加速发现和合成新的稳定双矿
Mikhail Askerka1, Ziliang Li1, Mathieu Lempen1
1Department of Electrical and Computer Engineering , University of Toronto , 10 King's College Road , Toronto , ON , Canada M5S 3G4.
Journal of the American Chemical Society
|February 1, 2019
概括
这是一个结合机器学习 (ML) 和密度函数理论 (DFT) 的新策略, 能够快速选广的化学空间, 预测新的化合物如合成的矿.
科学领域:
- 材料科学
- 计算化学
- 机器学习
背景情况:
- 密度函数理论 (DFT) 与机器学习 (ML) 结合,加速了材料的发现,但由于依赖已知的原子位置或小化学空间而受到限制.
- 现有的 DFT+ML 方法通常需要能量最小的原子位置,这些位置先前未知,或者仅限于有限的化学探索.
研究的目的:
- 开发一种新的计算策略,即学习模板 (LiT),以扩大使用DFT+ML的材料发现范围和效率.
- 克服以前的DFT+ML方法的局限性,允许在不需要先前了解原子位置的情况下探索更大的化学空间.
主要方法:
- 学习模板 (LiT) 方法定义空间组和石化模板,允许任何原子组合适合这些模板.
- LiT与位置依赖表示集成,以最不依赖精确原子坐标的方法进行最佳表现.
- 这种策略可以从已知的模板结构中直接推断属性,从而促进各种元素组合的分析.
主要成果:
- LiT能够选5×106个双矿化合物,实现比DFT的700倍加速因子.
- 这种方法成功地预测了以前未经选的新化合物.
- 一种新的BaCu$_{y}$Ta$_{(1-y)}$S$_{3}$矿被合成,通过XRD分析和DFT模拟证实它具有5:3的Cu:Ta摩尔比率和一个新的I4/m空间组相.
结论:
- 模板学习 (LiT) 战略显著提高了计算材料发现的规模和速度.
- 它克服了以前的DFT+ML方法的关键局限性,使前所未有的化学空间的探索成为可能.
- 一个新的矿阶段的成功预测和合成证实了LiT方法在发现新材料方面的有效性.
相关概念视频
02:05DNA as a Genetic Template
27.7K
Two structural features of the DNA molecule provide a basis for the mechanisms of heredity: the four nucleotide bases and its double-stranded nature. The Watson-Crick model of double-helical DNA structure, proposed in 1952, drew heavily upon the X-ray crystallography work of researchers Rosalind Franklin and Maurice Wilkins. Watson, Crick, and Wilkins jointly received the Nobel Prize in Physiology or Medicine for their work in 1962. Franklin was, controversially, excluded from the prize for...
27.7K
02:05DNA as a Genetic Template
9.5K
9.5K
02:04Fixing Double-strand Breaks
14.6K
The double-stranded structure of DNA has two major advantages. First, it serves as a safe repository of genetic information where one strand serves as the back-up in case the other strand is damaged. Second, the double-helical structure can be wrapped around proteins called histones to form nucleosomes, which can then be tightly wound to form chromosomes. This way, DNA chains up to 2 inches long can be contained within microscopic structures in a cell. A double-stranded break not only damages...
14.6K
01:17Accelerators
287
Accelerators in concrete serve as admixtures to speed up the hardening process, enabling the concrete to achieve early strength faster. Although accelerators do not necessarily impact the time it takes concrete to set, they reduce this time in practice. A common accelerator is calcium chloride, which is particularly useful for hastening early strength development in cold weather or for rapid repair jobs that require quick heat generation after mixing.
The effectiveness of calcium chloride can...
The effectiveness of calcium chloride can...
287
01:59Lagging Strand Synthesis
61.3K
During replication, the complementary strands in double-stranded DNA are synthesized at different rates. Replication first begins on the leading strand. Replication starts later, occurs more slowly, and proceeds discontinuously on the lagging strand.
There are several major differences between synthesis of the leading strand and synthesis of the lagging strand. 1) Leading strand synthesis happens in the direction of replication fork opening, whereas lagging strand synthesis happens in the...
There are several major differences between synthesis of the leading strand and synthesis of the lagging strand. 1) Leading strand synthesis happens in the direction of replication fork opening, whereas lagging strand synthesis happens in the...
61.3K
01:26Drug Discovery: Overview
11.4K
Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...
11.4K