Fine-tuned Large Language Models (LLMs) for Chemistry and Materials Science applications.
To fine-tuning our models we used the chemlift package, which can be installed from https://github.com/lamalab-org/chemlift.
The datasets, scripts, results, and examples for the studied case studies can be found in experiments.
The datasets can also be downloaded here.
| Dataset | Expert(s) | Affiliation | Data |
|---|---|---|---|
| Adhesive Energy of Polymers | Jiale Shi, Jonathan Whitmer | University of Notre Dame (USA) | Download |
| Properties of Monomers | KJ Schmidt, Ben Blaiszik, Ian T. Foster | University of Chicago (USA) | Download |
| Melting Point of Molecules | Guillaume Godin Igor Tetko |
dsm-firmenich SA (Switzerland) Helmholtz Munich; BIGCHEM GmbH (Germany) |
Download |
| Dynamic Viscosity of Molecules | Mahyar Rajabi-Kochic, Mohamad Moosavi | University of Toronto (Canada) | Download |
| Microstructural Properties of Magnesium Alloys | Jianan Gu, Domonkos Tolnai, D.C. Florian Wieland, Regine Willumeit-Römer | Helmholtz Zentrum Hereon (Germany) | Download |
| Phase Separation Propensity of Proteins | Lydia Good, Alex Abrudan, Tuomas P.J. Knowles | University of Cambridge (UK) | Download |
| Structure of Nanoparticles | Andy S. Anker | Technical University of Denmark (Denmark) | Download |
| Melting Temperature of Triacylglycerols | Antonio Buffo, Michele Lessona, Elena Simone | Politecnico di Torino (Italy) | Download |
| Activation Energy of Cycloadditions | Dennis Svatunek | TU Wien (Austria) | Download |
| Free Energy of Catalyzed Cleavage Reaction | Rubén Laplaza, Clemence Corminboeuf | École Polytechnique Fédérale de Lausanne (EPFL) (Switzerland) | Download |
| Yield of Catalytic Isomerization | Leander Choudhury | École Polytechnique Fédérale de Lausanne (EPFL) (Switzerland) | Download |
| Kinetics of Polymerization | Joren Van Herck, Tanja Junkers | Monash University (Australia) | Download |
| Photocatalytic Water Splitting Activity of MOFs | Beatriz Mouriño, Sauradeep Majumdar, Xin Jin | École Polytechnique Fédérale de Lausanne (EPFL) (Switzerland) | Download |
| Photocatalytic Carbondioxide Conversion Activity of MOFs | Matthew Garvin, Neda Poudineh, Susana Garcia, Ruaraidh D. McIntosh | Heriot-Watt University (UK) | Download |
| Success of MOF Synthesis | Francesca Nerli, Marco Taddei | Universitá di Pisa (Italy) | Download |
| Gas Uptake and Diffusion of MOFs | Hilal Daglar, Seda Keskin | Koç University (Turkey) | Download |
| Hydrogen Storage Capacity of Metal Hydrides | Noémie Xiao Hu, Andreas Züttel | École Polytechnique Fédérale de Lausanne (EPFL) (Switzerland) | Download |
| Carbondioxide Adsorption of Biomass-derived Adsorbents | Hossein Mashhadimoslem | University of Waterloo (Canada) | |
| Thermal Desalination of Water | Mehrdad Asgari Morteza Sagharichiha |
University of Cambridge (UK) University of Tehran (Iran) |
Download |
| Detection Response of Gas Sensors | Mehrdad Asgari Fahimeh Hooriabad Saboor |
University of Cambridge (UK) University of Mohaghegh Ardabili (Iran) |
Download |
| Stability of Gas Sensors | Mehrdad Asgari Sahar Vahdatifar |
University of Cambridge (UK) University of Tehran (Iran) |
Download |
| Gasification of Biomass | María Victoria Gil, Covadonga Pevida | Instituto de Ciencia y Tecnología del Carbono (INCAR), CSIC (Spain) | Download |