14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model

Kevin Maik Jablonka1, Qianxiang Ai2, Alexander Al-Feghali3

  • 1Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL) Sion Valais Switzerland mail@kjablonka.com.

Digital Discovery
|November 28, 2023
PubMed
Summary

Large-language models (LLMs) show significant promise in chemistry and materials science. A recent hackathon demonstrated their rapid application in diverse scientific projects, highlighting their transformative potential.

Related Concept Videos

Molecular Models02:00

Molecular Models

Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
38.5K
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

VSEPR Theory for Determination of Electron Pair Geometries
34.4K
Chemical Symbols01:09

Chemical Symbols

A chemical symbol is an abbreviation that is used to indicate an element or an atom of an element. For example, the symbol for mercury is Hg. We use the same symbol to indicate one atom of mercury (microscopic domain) or to label a container of many atoms of the element mercury (macroscopic domain).
Some symbols are derived from the common name of the element; others are abbreviations of the name in another language. Most symbols have one or two letters, but three-letter symbols have been used...
8.5K
Inductive Effects on Chemical Shift: Overview01:27

Inductive Effects on Chemical Shift: Overview

The protons in unsubstituted alkanes are strongly shielded with chemical shifts below 1.8 ppm. Methine, methylene, and methyl protons appear at approximately 1.7, 1.2 and 0.7 ppm, while the proton signal from methane appears at 0.23 ppm. An electronegative substituent, such as chlorine, withdraws the electron density from the protons, increasing their chemical shift. Progressive substitution of the hydrogens in methane by chlorine shifts the proton signals increasingly downfield, to 3.05 ppm in...
1.1K
Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
651
Chemical Formulas02:52

Chemical Formulas

A chemical formula presents information about the proportions of atoms constituting a particular chemical compound or molecule, mainly using symbols of elements and numbers. At times other symbols, such as dashes, parentheses, brackets, commas, plus, and minus signs, are also used. A chemical formula can be one of three types – molecular, empirical, and structural.
50.0K