Exploring machine learning methods for absolute configuration determination with vibrational circular dichroism
文献情報
Robin Van Echelpoel, Roy Aerts, Guillaume Acke, Patrick Bultinck, Wouter Herrebout
The added value of supervised Machine Learning (ML) methods to determine the Absolute Configuration (AC) of compounds from their Vibrational Circular Dichroism (VCD) spectra was explored. Among all ML methods considered, Random Forest (RF) and Feedforward Neural Network (FNN) yield the best performance for identification of the AC. At its best, FNN allows near-perfect AC determination, with accuracy of prediction up to 0.995, while RF combines good predictive accuracy (up to 0.940) with the ability to identify the spectral areas important for the identification of the AC. No loss in performance of either model is observed as long as the spectral sampling interval used does not exceed the spectral bandwidth. Increasing the sampling interval proves to be the best method to lower the dimensionality of the input data, thereby decreasing the computational cost associated with the training of the models.
関連文献
Phase equilibrium and physical properties of biobased ionic liquid mixtures
Ariel A. C. Toledo Hijo, Guilherme J. Maximo, Rosiane L. Cunha, Felipe H. S. Fonseca, Lisandro P. Cardoso, Jorge F. B. Pereira, Mariana C. Costa, Eduardo A. C. Batista, Antonio J. A. Meirelles
DOI: 10.1039/C7CP06841G
An insight into the origin of room-temperature ferromagnetism in SnO2 and Mn-doped SnO2 quantum dots: an experimental and DFT approach
Dhamodaran Manikandan, S. Amirthapandian, I. S. Zhidkov, A. I. Kukharenko, S. O. Cholakh, Ramaswamy Murugan
DOI: 10.1039/C7CP07182E
Ammonolysis of ketene as a potential source of acetamide in the troposphere: a quantum chemical investigation
Saptarshi Sarkar, Subhasish Mallick, Pradeep Kumar, Biman Bandyopadhyay
DOI: 10.1039/C8CP01650J
Phenothiazine-based small-molecule organic solar cells with power conversion efficiency over 7% and open circuit voltage of about 1.0 V using solvent vapor annealing
Yogajivan Rout, Rajneesh Misra, Rahul Singhal, Subhayan Biswas, Ganesh D. Sharma
DOI: 10.1039/C7CP08308D
Influence of the anion on the properties of ionic liquid mixtures: a molecular dynamics study
Renata Costa, Carlos M. Pereira, M. Natália D. S. Cordeiro
DOI: 10.1039/C8CP01541D
Small stoichiometric (MoS2)n clusters with the 1T phase
Ya-Ya Wang, Jia-Jun Deng, Xin Wang, Jian-Tao Che, Xun-Lei Ding
DOI: 10.1039/C7CP07914A
Calculation of linear and nonlinear optical properties of azobenzene derivatives with Kohn–Sham and coupled-cluster methods
Arun K. Pal, Thomas J. Duignan, Jochen Autschbach
DOI: 10.1039/C7CP08655E
Use multiscale simulation to explore the effects of the homodimerizations between different conformation states on the activation and allosteric pathway for the μ-opioid receptor
Xi Zhang, Yuan Yuan, Longrong Wang, Yanzhi Guo, Menglong Li, Chuan Li, Xuemei Pu
DOI: 10.1039/C8CP02016G
Anomalous diffusion of water molecules at grain boundaries in ice Ih
Pedro Augusto Franco Pinheiro Moreira, Roberto Gomes de Aguiar Veiga, Ingrid de Almeida Ribeiro, Julian Helfferich
DOI: 10.1039/C8CP00933C
Revealing the formation and electrochemical properties of bis(trifluoromethanesulfonyl)imide intercalated graphite with first-principles calculations
Chol-Jun Yu, Un-Song Ri, Gum-Chol Ri, Jin-Song Kim
DOI: 10.1039/C8CP01468J
こちらもおすすめ
間溴苯甲酰腈の市場動向や研究トレンドはどうですか?
間 brom 苯甲酰腈は、合成化学や薬物化学において重要な Intermediate として使用されています。市場動向としては、その合成性と機能性により、研究開...
Methyl 2-amino-5-(trifluoromethyl)benzoateに適用される法規ガイドラインは何ですか?
CAS番号117324-58-0の塩酸メチル2アミノ-5-トリフルオロメチルベンゼートは、GHS分類により腐食性物質と判定されます。REACH規則では、製造、販...
3-ブロモ-1,3,4,5-四水化-2H-1-ベンザアゼピン-2-オンは安全ですか?
毒性があるため、適切な安全対策が必須です。皮膚や粘膜への刺激性が強く、吸入や誤飲により健康被害を引き起こす可能性があります。取扱時にはガスマスクや手袋、眼鏡を使...
三氟甲基ピリジン-2-甲アミン塩酸塩は安全ですか?
三氟甲基ピリジン-2-甲アミン塩酸塩は安全性に注意が必要です。毒性は低レベルですが、直接的接触や吸入は避けるべきです。適切な手袋や防塵マスクを着用し、密閉された...
1-エチル-4-(4-硝基フェニル)ピペリジンは安全ですか?
1-エチル-4-(4-硝基フェニル)ピペリジンは有毒であり、取扱には注意が必要です。保管や作業中に手袋を着用し、目や皮膚に接触しないように注意する必要があります...
1,1-ジメトキシプロパン-2-オンは安全ですか?
1,1-ジメトキシプロパン-2-オンは一般的に低毒性ですが、皮膚や目への刺激性があるため、取扱いには注意が必要です。蒸気や液体の吸入には有害な可能性があり、適切...
コバルト(II) 3,3'-{[(1S,2S)-1,2-ジメチルフENCYCLICALE-1,2-エチエンジイル]ビス[ニトロリルメチルイリデン]}ビス[4-オキソ-2-ペンテン-2-olate]について「に適用される法規ガイドラインは何ですか?
この化合物はCAS番号259259-80-8に対応しています。GHS分類では、毒性、燃焼性、反応性、炎症性を考慮に入れ、適切な危険性分類が行われます。REACH...
「カーバミル酸, N-[8-[[2-[[2-(2,6-ジオキソ-3-ピペリジニル)-2,3-ジオキソ-1,3-ジヒドロ-1H-イソイソインドール-4-イルオキシ]アセチル]アミノ]オクチル]-1,1-ジメチレチルエステル」はどのように保存すればよいですか?
この化合物は、冷却庫で-20℃の温度、乾燥した容器に保管し、直日光から保護する必要があります。湿度の高い環境や高温は避けてください。
掲載誌
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










![5-Methoxy-1H-pyrrolo[3,2-b]pyridine structure 5-Methoxy-1H-pyrrolo[3,2-b]pyridine structure](https://static.chemtradehub.com/structs/172/17288-40-3-a8d1.webp)


![5-(2-Phenylpyrazolo[1,5-a]pyridin-3-yl)-2H-pyrazolo[3,4-c]pyridazin-3-amine structure 5-(2-Phenylpyrazolo[1,5-a]pyridin-3-yl)-2H-pyrazolo[3,4-c]pyridazin-3-amine structure](https://static.chemtradehub.com/structs/865/865362-74-9-0091.webp)
