Yi‐Pei Li
National Taiwan University(TW)
Publications by Year
Research Areas
Machine Learning in Materials Science, Computational Drug Discovery Methods, Metal-Organic Frameworks: Synthesis and Applications, Catalysis for Biomass Conversion, Catalysis and Oxidation Reactions
Most-Cited Works
- → Evaluating Scalable Uncertainty Estimation Methods for Deep Learning-Based Molecular Property Prediction(2020)225 cited
- → Improved Force-Field Parameters for QM/MM Simulations of the Energies of Adsorption for Molecules in Zeolites and a Free Rotor Correction to the Rigid Rotor Harmonic Oscillator Model for Adsorption Enthalpies(2014)186 cited
- → Analysis of the Reaction Mechanism and Catalytic Activity of Metal-Substituted Beta Zeolite for the Isomerization of Glucose to Fructose(2014)167 cited
- → Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach(2019)117 cited
- → Unimolecular Reaction Pathways of a γ-Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods(2017)112 cited
- → Propene Metathesis over Supported Tungsten Oxide Catalysts: A Study of Active Site Formation(2016)89 cited
- → Automated computational thermochemistry for butane oxidation: A prelude to predictive automated combustion kinetics(2018)87 cited
- → Computational Study ofp-Xylene Synthesis from Ethylene and 2,5-Dimethylfuran Catalyzed by H-BEA(2014)71 cited
- → Synergistic effects of Pt-embedded, MIL-53-derived catalysts (Pt@Al2O3) and NaBH4 for water-mediated hydrogenolysis of biomass-derived furfural to 1,5-pentanediol at near-ambient temperature(2020)69 cited
- → Self-Evolving Machine: A Continuously Improving Model for Molecular Thermochemistry(2019)69 cited