MolPuzzle
MolPuzzle is a benchmark comprising 234 instances of structure elucidation, which feature over 18,000 QA samples presented in a sequential puzzle-solving process, involving three interlinked subtasks: molecule understanding, spectrum interpretation, and molecule construction.
Publications
Guo, K.; Nan, B.; Zhou, Y.; Guo, T.; Guo, Z.; Surve, M.; Liang, Z.; Chawla, N. V.; Wiest, O.; Zhang, X. Can LLMs Solve Molecular Puzzles? A Multimodal Benchmark for Molecular Structure Elucidation. Adv. Neural Inf. Process. Syst. (NeurIPS24) 2024, 134721–134746. https://proceedings.neurips.cc/paper_files/paper/2024/file/f2b9e8e7a36d43ddfd3d55113d56b1e0-Paper-Datasets_and_Benchmarks_Track.pdf