Replacing Quantum Chemistry With Machine-Learned Interatomic Potentials: Revolution or Evolution?
Andrew J. Medford, David S. Sholl · 2026
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Description
Andrew Medford and David Sholl ask in 2026 whether learned computer models of atom forces will replace quantum chemistry or simply speed it up. Quantum methods give true energies and forces for groups of atoms, yet they cost so much time that many real problems stay out of reach. Learned models promise near-equal accuracy at a small share of that cost.
Speed gains could reach a million fold, which would open far larger and longer simulations to chemists. The authors weigh what that shift means for materials and drug work, and where learned models still fall short, such as new kinds of chemistry far from their training data. They close with a research plan for using the tools with care.
Catalog record
| CREATOR | Andrew J. Medford, David S. Sholl |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 16793 |
| LICENSE | https://creativecommons.org/licenses/by/4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |