From 052b2feab7aaa552cd86b32a5756a2f89907a577 Mon Sep 17 00:00:00 2001 From: roman-bushuiev Date: Tue, 29 Oct 2024 15:04:47 +0100 Subject: [PATCH] Update README --- README.md | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/README.md b/README.md index 59460f2..1cae057 100644 --- a/README.md +++ b/README.md @@ -14,10 +14,10 @@ MassSpecGym provides three challenges for benchmarking the discovery and identification of new molecules from MS/MS spectra: -- 💥 ***De novo* molecular generation** (MS/MS spectrum → molecular structure) - - 🎆 **Bonus chemical formulae challenge** (MS/MS spectrum + chemical formula → molecular structure) -- 💥 **Molecular retrieval** (MS/MS spectrum → ranked list of candidate molecular structures) - - 🎆 **Bonus chemical formulae challenge** (MS/MS spectrum + chemical formula → ranked list of candidate molecular structures) +- 💥 ***De novo* molecule generation** (MS/MS spectrum → molecular structure) + - ✨ **Bonus chemical formulae challenge** (MS/MS spectrum + chemical formula → molecular structure) +- 💥 **Molecule retrieval** (MS/MS spectrum → ranked list of candidate molecular structures) + - ✨ **Bonus chemical formulae challenge** (MS/MS spectrum + chemical formula → ranked list of candidate molecular structures) - 💥 **Spectrum simulation** (molecular structure → MS/MS spectrum) The provided challenges abstract the process of scientific discovery from biological and environmental samples into well-defined machine learning problems with pre-defined datasets, data splits, and evaluation metrics.