Papers 397 Databases 87 Machine learning in small molecules chromatography 29 Related awesome lists 6

Small molecular representation learning 113 Mass spectrometry-related properties prediction <a id="ms_prop_prediction"></a> 107 Chemical formula prediction from mass spectra 77 Analytical chemistry-related properties prediction <a id="analytical_chem_prediction"></a> 48 Small molecular generation <a id="small_molecular_generation"></a> 44 Mass spectra representation learning and matching 28 Survey papers 4 Small molecules identification 3 Small molecular optimization <a id="small_molecular_optimization"></a> 2 Discussions in database 2 Discussions in pre-train models 2 Mass spectra matching 2

awesome 3 awesome-list 2 bioinformatics 2 cheminformatics 2 drug-discovery 2 chemistry 2 computational-chemistry 2 machine-learning 1 atomistic-simulations 1 molecular-dynamics 1 python-chemistry 1 quantum-chemistry 1 simulation 1 chemical-language-models 1 drug-discovery-and-development 1 finetuning 1 gnns 1 graph-representation-learning 1 molecular-representation-learning 1 molecule 1 self-supervised-learning 1 survey 1 transfer-learning 1