SolvBERT for solvation free energy and solubility prediction: a demonstration of an NLP model for predicting the properties of molecular complexes
Jiahui Yu, Chengwei Zhang, Yingying Cheng, Yun‐Fang Yang, Yuanbin She, Fengfan Liu, Weike Su, An Su
Abstract
We propose the SolvBERT model, an attention-based NLP model that predicts multiple solvation properties.
Topics & Concepts
SolvationArtificial intelligenceImplicit solvationComputer scienceSolubilityNatural language processingEnergy (signal processing)Machine learningChemistryPhysicsMoleculePhysical chemistryOrganic chemistryQuantum mechanicsComputational Drug Discovery MethodsMachine Learning in Materials ScienceMetabolomics and Mass Spectrometry Studies