Small-Molecule Conformer Generators: Evaluation of Traditional Methods and AI Models on High-Quality Data Sets.
Zhe WangHaiyang ZhongJintu ZhangPeichen PanDong WangHuanxiang LiuXiaojun YaoTingjun HouYu KangPublished in: J. Chem. Inf. Model. (2023)
Keyphrases
- data sets
- high quality
- statistical models
- significant improvement
- gold standard
- predictive power
- statistical methods
- machine learning methods
- classification models
- evaluation metrics
- parameter estimation
- mathematical models
- benchmark data sets
- clustering algorithm
- artificial intelligence
- linear regression
- benchmark datasets
- complex systems
- empirical studies
- intelligent systems
- knowledge representation
- expert systems
- preprocessing
- machine learning