関連する実験動画
Updated: Feb 12, 2026
13:19
Deep Neural Networks for Image-Based Dietary Assessment
Published on: March 13, 2021
10.0K
深いニューラルネットワークとシンボリックAIによる化学合成の計画
Marwin H S Segler1,2, Mike Preuss3, Mark P Waller4
1Institute of Organic Chemistry and Center for Multiscale Theory and Computation, Westfälische Wilhelms-Universität, Münster, Germany.
Nature
|March 30, 2018
まとめ
この研究では,有機分子合成の計画における速度と精度を大幅に改善する AI 駆動のレトロシンセシスツールが紹介されています. この新しいアプローチは 専門の化学者に匹敵する 高品質の合成経路を生み出します
科学分野:
- 有機化学
- 人工知能
- コンピュータ化学
背景:
- 逆合成は有機分子合成の計画に不可欠です.
- 現在のコンピュータ・アイド・レトロシンセシス・ツールは遅いもので,最適な結果が得られない.
研究 の 目的:
- より速く,より正確なコンピュータ支援レトロシンセシスシステムを開発する.
- 人工知能とモンテカルロツリー検索を活用して 合成経路を発見する
主な方法:
- 統合されたモンテカルロツリー検索と深層ニューラルネットワーク (拡張ポリシーとフィルターネットワーク)
- 公開された有機反応の包括的なデータセットで 訓練されたニューラルネットワーク
- レトロ合成経路の発見に 象徴的なAIを使いました
主要な成果:
- AIシステムは従来の方法と比較して ほぼ2倍の分子を処理します
- この新しいシステムは,既存のルールに基づくコンピュータ・アイド・レトロシンセシスより30倍高速です.
- ダブルブラインドテストでは,AIによって生成された経路は,文献経路と同等であることが示されました.
結論:
- AI主導のレトロシンセシスは 伝統的な計算方法よりも 重要な進歩をもたらします
- 開発されたシステムは,合成計画のための強力で効率的なツールを化学者に提供します.
- このアプローチは複雑な有機分子合成の発見と実現可能性を高めます
関連する概念動画
02:31Elements: Chemical Symbols and Isotopes
127.3K
A chemical symbol is an abbreviation used to indicate an element or an atom of an element. For example, the symbol for mercury is Hg. The same symbol is used to indicate one atom of mercury (microscopic domain) or to label a container of many atoms of the element mercury (macroscopic domain).
Some symbols are derived from the common English name of the element; others are abbreviations of the name in another language — Latin, Greek or German. For example, the symbol for aluminum (common name)...
Some symbols are derived from the common English name of the element; others are abbreviations of the name in another language — Latin, Greek or German. For example, the symbol for aluminum (common name)...
127.3K
01:09Chemical Symbols
122.6K
A chemical symbol is an abbreviation that is used to indicate an element or an atom of an element. For example, the symbol for mercury is Hg. We use the same symbol to indicate one atom of mercury (microscopic domain) or to label a container of many atoms of the element mercury (macroscopic domain).
Some symbols are derived from the common name of the element; others are abbreviations of the name in another language. Most symbols have one or two letters, but three-letter symbols have been used...
Some symbols are derived from the common name of the element; others are abbreviations of the name in another language. Most symbols have one or two letters, but three-letter symbols have been used...
122.6K
02:36Lewis Symbols and the Octet Rule
82.5K
Chemical bonds are complex interactions between two or more atoms or ions, which reduce the potential energy of the molecule. Gilbert N. Lewis developed a model called the Lewis model that simplified the depiction of chemical bond formation and provided straightforward explanations for the chemical bonds seen in most common compounds.
82.5K
02:52Chemical Formulas
61.8K
A chemical formula presents information about the proportions of atoms constituting a particular chemical compound or molecule, mainly using symbols of elements and numbers. At times other symbols, such as dashes, parentheses, brackets, commas, plus, and minus signs, are also used. A chemical formula can be one of three types – molecular, empirical, and structural.
61.8K
02:26Protein Networks
4.6K
An organism can have thousands of different proteins, and these proteins must cooperate to ensure the health of an organism. Proteins bind to other proteins and form complexes to carry out their functions. Many proteins interact with multiple other proteins creating a complex network of protein interactions.
These interactions can be represented through maps depicting protein-protein interaction networks, represented as nodes and edges. Nodes are circles that are representative of a protein,...
These interactions can be represented through maps depicting protein-protein interaction networks, represented as nodes and edges. Nodes are circles that are representative of a protein,...
4.6K
01:23Sampling Plans
1.0K
Sampling is a crucial step in analytical chemistry, allowing researchers to collect representative data from a large population. Common sampling methods include random, judgmental, systematic, stratified, and cluster sampling.
Random sampling is a method where each member of the population has an equal chance of being selected for the sample. It involves selecting individuals randomly, often using random number generators or lottery-type methods. For example, when analyzing the properties of a...
Random sampling is a method where each member of the population has an equal chance of being selected for the sample. It involves selecting individuals randomly, often using random number generators or lottery-type methods. For example, when analyzing the properties of a...
1.0K