[Presentation of Materials] Machine Learning and Material Property Prediction

Quickly transform data into knowledge based on informatics! Contributing to the field of advanced materials development.

This document introduces the machine learning and material property prediction capabilities of the 'Materials Science Suite' handled by Schrodinger. This product features a powerful and user-friendly integrated informatics environment. With simple GUI operations, it allows for the analysis of experimental and simulation data using molecular structure fingerprints, visualizing the relationship between molecular structures and physical properties, and building machine learning models to predict the physical properties of new molecular structures. [Contents] ■ Background ■ Glass Transition Temperature ■ Prediction of Polymer Properties ■ KPLS Regression Using Fingerprints ■ Further Developments *For more details, please refer to the PDF document or feel free to contact us.

basic information

Our Materials Science Suite can accommodate a wide range of materials research fields. ■ Property predictions through Density Functional Theory (DFT) calculations and first-principles calculations for periodic systems HOMO/LUMO/pKa/solvent effects/IR/Raman/UV-vis/VCD/NMR/oxidation/reduction potential/triplet excited state energy/TADF S1-Tx gap/fluorescence/phosphorescence/vibrational calculations/structure optimization/transition state calculations/reaction pathway analysis/adsorption energy/bond dissociation energy/electron and hole mobility/reorientation (rearrangement, reconfiguration) energy ■ Property predictions using Molecular Mechanics (MM), Molecular Dynamics (MD), and Coarse-Grained MD Density/conformation analysis/cross-linked structures/Young's modulus/viscosity/surface tension/glass transition temperature (Tg)/molecular diffusion/thermal expansion/crystal morphology/swelling/stress-strain curves/solubility parameters Methods available for use in machine learning Generation of various descriptors and fingerprints/Partial Least Squares (PLS) regression/multiple linear regression (MLR)/Principal Component Regression (PCR)/Kernel PLS/Bayesian classification/Recursive Partitioning (RP) analysis/Self-Organizing Maps/Tg, dielectric constant, boiling point, vapor pressure prediction models/genetic algorithms/active learning