RT @iwatobipen: Quantum chemistry and machine learning approach for hydrogen bond donor and acceptor strengths. https://t.co/MOEDDBIqNZ #RD…
RT @iwatobipen: Quantum chemistry and machine learning approach for hydrogen bond donor and acceptor strengths. https://t.co/MOEDDBIqNZ #RD…
RT @robofresh: Christoph Bauer (U Bergen) presents clever method to orient hydrogen bond donor and acceptor pairs with RDKit by force field…
Christoph Bauer (U Bergen) presents clever method to orient hydrogen bond donor and acceptor pairs with RDKit by force field adaption. These pairs serve as input for QM hydrogen bond calculations. https://t.co/HS26H87DDZ #RDKitUGM2019
Quantum chemistry and machine learning approach for hydrogen bond donor and acceptor strengths. https://t.co/MOEDDBIqNZ #RDKitUGM2019
第一原理相互作用のないエネルギーによって生成された大規模で多様なトレーニングデータを使用した水素結合ドナーおよびアクセプター強度の機械学習モデル 量子化学計算と同レベルの精度を達成。大幅なコスト削減以外に、分子内での潜在的な相互作用エネルギーの計算も可能。https://t.co/WLLPjdtcNg
RT @jcheminf: new: "Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated…
RT @jcheminf: new: "Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated…
RT @jcheminf: new: "Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated…
RT @jcheminf: new: "Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated…
RT @jcheminf: new: "Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated…
RT @jcheminf: new: "Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated…
RT @jcheminf: new: "Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated…
RT @jcheminf: new: "Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated…
new: "Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies" https://t.co/hmC6ALRwyO https://t.co/jQaXOxTfm6