A smile is all you need: Predicting limiting activity coefficients from
SMILES with natural language processing

A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing

15 June 2022

Benedikt Winter

Papers citing "A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing"

11 / 11 papers shown

Title
MLPROP -- an open interactive web interface for thermophysical property prediction with machine learning Marco Hoffmann Thomas Specht N. Hayer Hans Hasse F. Jirasek AI4CE 28 0 0 08 Apr 2025
GraphXForm: Graph transformer for computer-aided molecular design Jonathan Pirnay Jan G. Rittig Alexander B. Wolf Martin Grohe Jakob Burger Alexander Mitsos D. G. Grimm AI4CE 49 1 0 03 Nov 2024
Hierarchical Matrix Completion for the Prediction of Properties of Binary Mixtures Dominik Gond Jan-Tobias Sohns Heike Leitte Hans Hasse F. Jirasek AI4CE 21 0 0 08 Oct 2024
Thermodynamics-Consistent Graph Neural Networks Jan G. Rittig Alexander Mitsos AI4CE 14 7 0 08 Jul 2024
When SMILES have Language: Drug Classification using Text Classification Methods on Drug SMILES Strings Azmine Toushik Wasi vSerbetar Karlo Raima Islam Taki Hasan Rafi Dong-Kyu Chae 15 1 0 03 Mar 2024
Impact of Domain Knowledge and Multi-Modality on Intelligent Molecular Property Prediction: A Systematic Survey Taojie Kuang Pengfei Liu Zhixiang Ren AI4CE 42 1 0 11 Feb 2024
From Words to Molecules: A Survey of Large Language Models in Chemistry Chang Liao Yemin Yu Yu Mei Ying Wei 25 16 0 02 Feb 2024
Gibbs-Helmholtz Graph Neural Network: capturing the temperature dependency of activity coefficients at infinite dilution E. Medina S. Linke Martin Stoll K. Sundmacher 22 10 0 02 Dec 2022
SPT-NRTL: A physics-guided machine learning model to predict thermodynamically consistent activity coefficients Benedikt Winter Clemens Winter Timm Esper J. Schilling A. Bardow 16 34 0 09 Sep 2022
Graph Neural Networks for Temperature-Dependent Activity Coefficient Prediction of Solutes in Ionic Liquids Jan G. Rittig Karim Ben Hicham Artur M. Schweidtmann Manuel Dahmen Alexander Mitsos 8 42 0 23 Jun 2022
Machine Learning in Thermodynamics: Prediction of Activity Coefficients by Matrix Completion F. Jirasek Rodrigo Alves J. Damay Robert A. Vandermeulen Robert Bamler Michael Bortz Stephan Mandt Marius Kloft Hans Hasse 157 67 0 29 Jan 2020