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Elements and Compounds01:27

Elements and Compounds

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Pure substances consist of only one type of matter. A pure substance can be an element or a compound. An element consists of only one type of atom, while a compound consists of two or more types of atoms held together by a chemical bond.
Elements
Elements are classified as atomic or molecular based on the nature of their basic units. They are unique forms of matter with specific chemical and physical properties that cannot break down into smaller substances by ordinary chemical reactions. There...
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Language01:16

Language

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Language is a unique communication system that uses words and systematic rules to organize and transmit information. Unlike other forms of communication, which may involve postures, movements, odors, or vocalizations, language relies on symbols and grammar. This makes human communication distinct from that of other species, who also communicate but do not use language in the same way humans do.
Corballis and Suddendorf (2007) and Tomasello and Rakoczy (2003) highlight the role of language in...
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Periodic Classification of the Elements04:00

Periodic Classification of the Elements

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The periodic table arranges atoms based on increasing atomic number so that elements with the same chemical properties recur periodically. When their electron configurations are added to the table, a periodic recurrence of similar electron configurations in the outer shells of these elements is observed. Because they are in the outer shells of an atom, valence electrons play the most important role in chemical reactions. The outer electrons have the highest energy of the electrons in an atom...
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Classification of Elements and Compounds02:54

Classification of Elements and Compounds

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Pure substances consist of only one type of matter. A pure substance can be an element or a compound. An element consists of only one type of atom, while a compound consists of two or more types of atoms held together by a chemical bond. Elements are classified as atomic or molecular based on the nature of their basic units.
Compounds are pure substances composed of two or more elements in fixed, definite proportions. Compounds are classified as ionic or molecular (covalent) based on the bonds...
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Components of Language01:24

Components of Language

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Language, whether spoken, signed, or written, consists of specific components: lexicon and grammar. The lexicon is the vocabulary of a language, comprising its words. Grammar is the set of rules used to convey meaning through the lexicon. For example, English grammar adds “-ed” to most verbs to indicate past tense. Words are formed by combining phonemes, which are the basic sound units of a language. Different languages have different sets of phonemes (e.g., “ah” vs.
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Language Development01:22

Language Development

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Children master language quickly and with relative ease, supported by both biological predisposition and reinforcement. B. F. Skinner (1957) proposed that language is learned through reinforcement, while Noam Chomsky (1965) argued that language acquisition mechanisms are biologically determined.
The critical period for language acquisition suggests that the ability to acquire language is at its peak early in life. As people age, this proficiency decreases. Language development begins very...
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F-要素抽出剤の自動発見のための大規模な言語モデルを拡張する.

Baosen Zhang1, Thomas J Summers2, Logan J Augustine2

  • 1Department of Chemistry & Biochemistry, Fordham University, The Bronx, New York 10458, United States.

Journal of the American Chemical Society
|January 28, 2026
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まとめ

私たちは,f元素を分離し,発見を加速するための選択リガンドを設計するためのAIワークフローを開発しました. この方法は,高いAm(III) / Eu(III) 選択性を持つ新しいリガンドを成功裏に特定し,現在のベンチマークを上回った.

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科学分野:

  • 核化学 核化学は,核化学である.
  • コンピューティング・ケミストリー
  • マテリアルサイエンス 材料科学

背景:

  • f-元素 (ランタニドとアクチニド) の効率的な分離は,先進技術にとって不可欠ですが,それらの化学的類似性によって妨げられます.
  • これらの元素のための選択的溶媒抽出反応剤の開発は,ゆっくりと困難なプロセスです.

研究 の 目的:

  • f元素の選択抽出剤リガンドの急速な設計とコンピューティングスクリーニングのためのAI対応のワークフローを提示する.
  • Am(III) / Eu(III) のような難しい分離のための選択性を強化した新しいリガンドの発見を加速する.

主な方法:

  • 大規模な言語モデル (SAFE-MolGen) を利用し,誘導分子設計と予備リガンドランキングを行いました.
  • 実験データで訓練された監督された機械学習モデルを使用して,現実的な条件下でリガンドの性能を予測しました.
  • 3Dの金属-リガンド複合体を構築するためのパイプラインを統合し,選択性を評価するために量子力学的自由エネルギー計算を実行しました.

主要な成果:

  • 核廃棄物管理における重要な課題であるAm (III) / Eu (III) の分離のためのワークフローを実証しました.
  • 基準抽出剤であるCyMe4BTBPと比較して,より高いAm(III) / Eu(III) 選択性を提供すると予測されるいくつかの新たに設計されたリガンドを特定しました.
  • このデータ散らばったフィールドにおける分子空間の計算式探査を成功裏に加速した.

結論:

  • AI対応のワークフローは,新しいランタニドおよびアクチニド抽出剤の生成と評価を大幅に加速します.
  • このアプローチは,選択的リガンドの設計のための一般的な戦略を提供し,従来の方法の限界を克服します.
  • 開発されたリガンドは,さまざまな技術アプリケーションにおけるf元素分離の効率を改善する見込みを示しています.