Post by Software for Chemistry & Materials

𝗦𝘂𝗿𝗳𝗮𝗰𝗲 𝘁𝗲𝗻𝘀𝗶𝗼𝗻 𝗺𝗮𝘁𝘁𝗲𝗿𝘀 in formulations, coatings, wetting, emulsions, separations, and process development. In the second 𝗔𝗠𝗦 𝗜𝗱𝗲𝗮𝘀 𝗶𝗻 𝗔𝗰𝘁𝗶𝗼𝗻 notebook, we 𝗺𝗼𝗱𝗲𝗹 𝘁𝗵𝗲 𝘀𝘂𝗿𝗳𝗮𝗰𝗲 𝘁𝗲𝗻𝘀𝗶𝗼𝗻 𝗼𝗳 𝗯𝗶𝗻𝗮𝗿𝘆 𝗹𝗶𝗾𝘂𝗶𝗱 𝗺𝗶𝘅𝘁𝘂𝗿𝗲𝘀 using experimental NIST data, molecular descriptors, COSMO-based SG1/FastSigma sigma-profile moments, PropPred pure-compound properties, and machine learning. The workflow is designed for rapid prototyping: transparent enough to inspect, easy to modify, and useful as a 𝘀𝘁𝗮𝗿𝘁𝗶𝗻𝗴 𝗽𝗼𝗶𝗻𝘁 𝗳𝗼𝗿 𝗺𝗶𝘅𝘁𝘂𝗿𝗲-𝗽𝗿𝗼𝗽𝗲𝗿𝘁𝘆 𝘀𝗰𝗿𝗲𝗲𝗻𝗶𝗻𝗴. 𝗜𝘁 𝗮𝘀𝗸𝘀 𝗽𝗿𝗮𝗰𝘁𝗶𝗰𝗮𝗹 𝗾𝘂𝗲𝘀𝘁𝗶𝗼𝗻𝘀: which descriptors help, how well does the model generalize to unseen binary pairs, and what would be needed to adapt the workflow to proprietary formulation data? 𝗜𝗳 𝘆𝗼𝘂 𝘄𝗼𝗿𝗸 𝗼𝗻 𝗹𝗶𝗾𝘂𝗶𝗱 𝗺𝗶𝘅𝘁𝘂𝗿𝗲𝘀, 𝘀𝗼𝗹𝘃𝗲𝗻𝘁 𝘀𝘆𝘀𝘁𝗲𝗺𝘀, 𝗰𝗼𝗮𝘁𝗶𝗻𝗴𝘀, 𝘄𝗲𝘁𝘁𝗶𝗻𝗴, 𝗼𝗿 𝘁𝗵𝗲𝗿𝗺𝗼𝗽𝗵𝘆𝘀𝗶𝗰𝗮𝗹 𝗽𝗿𝗼𝗽𝗲𝗿𝘁𝘆 𝗽𝗿𝗲𝗱𝗶𝗰𝘁𝗶𝗼𝗻, 𝘁𝗵𝗶𝘀 𝗻𝗼𝘁𝗲𝗯𝗼𝗼𝗸 𝗶𝘀 𝘄𝗼𝗿𝘁𝗵 𝗮 𝗹𝗼𝗼𝗸. 🔗 https://lnkd.in/epTsBVfe #ChemicalEngineering #FormulationScience #MachineLearning #COSMORS #MolecularModeling #AMS