标题/作者	年份
One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome A Capecchi, D Probst, JL Reymond Journal of cheminformatics 12 (1), 1-15	2020
Prediction of chemical reaction yields using deep learning P Schwaller, AC Vaucher, T Laino, JL Reymond Machine learning: science and technology 2 (1), 015016	2021
Mapping the space of chemical reactions using attention-based neural networks P Schwaller, D Probst, AC Vaucher, VH Nair, D Kreutter, T Laino, ... Nature machine intelligence 3 (2), 144-152	2021
SMILES-based deep generative scaffold decorator for de-novo drug design J Arús-Pous, A Patronov, EJ Bjerrum, C Tyrchan, JL Reymond, H Chen, ... Journal of cheminformatics 12 (1), 1-18	2020
Extraction of organic chemistry grammar from unsupervised learning of chemical reactions P Schwaller, B Hoover, JL Reymond, H Strobelt, T Laino Science Advances 7 (15), eabe4166	2021
Defining and exploring chemical spaces CW Coley Trends in Chemistry 3 (2), 133-145	2021
Out-of-the-box deep learning prediction of pharmaceutical properties by broadly learned knowledge-based molecular representations WX Shen, X Zeng, F Zhu, YL Wang, C Qin, Y Tan, YY Jiang, YZ Chen Nature Machine Intelligence 3 (4), 334-343	2021
N-ammonium ylide mediators for electrochemical C–H oxidation M Saito, Y Kawamata, M Meanwell, R Navratil, D Chiodi, E Carlson, P Hu, ... Journal of the American Chemical Society 143 (20), 7859-7867	2021
Natural product drug discovery in the artificial intelligence era FI Saldívar-González, VD Aldas-Bulos, JL Medina-Franco, F Plisson Chemical Science 13 (6), 1526-1546	2022
The LOTUS initiative for open knowledge management in natural products research A Rutz, M Sorokina, J Galgonek, D Mietchen, E Willighagen, A Gaudry, ... Elife 11, e70780	2022
PaccMannRL: De novo generation of hit-like anticancer molecules from transcriptomic data via reinforcement learning J Born, M Manica, A Oskooei, J Cadow, G Markert, MR Martínez Iscience 24 (4)	2021
Predicting enzymatic reactions with a molecular transformer D Kreutter, P Schwaller, JL Reymond Chemical science 12 (25), 8648-8659	2021
Average Minimum Distances of periodic point sets-foundational invariants for mapping periodic crystals D Widdowson, MM Mosca, A Pulido, AI Cooper, V Kurlin MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY 87 (3), 529-559	2022
Exploration of ultralarge compound collections for drug discovery WA Warr, MC Nicklaus, CA Nicolaou, M Rarey Journal of Chemical Information and Modeling 62 (9), 2021-2034	2022
Reaction classification and yield prediction using the differential reaction fingerprint DRFP D Probst, P Schwaller, JL Reymond Digital discovery 1 (2), 91-97	2022
Cheminformatics to characterize pharmacologically active natural products JL Medina-Franco, FI Saldívar-González Biomolecules 10 (11), 1566	2020
Application of Uniform Manifold Approximation and Projection (UMAP) in spectral imaging of artworks M Vermeulen, K Smith, K Eremin, G Rayner, M Walton Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 252, 119547	2021
Machine intelligence for chemical reaction space P Schwaller, AC Vaucher, R Laplaza, C Bunne, A Krause, C Corminboeuf, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 12 (5), e1604	2022
Biocatalysed synthesis planning using data-driven learning D Probst, M Manica, YG Nana Teukam, A Castrogiovanni, F Paratore, ... Nature communications 13 (1), 964	2022
Recent progress on cheminformatics approaches to epigenetic drug discovery Z Sessions, N Sánchez-Cruz, FD Prieto-Martínez, VM Alves, HP Santos Jr, ... Drug Discovery Today 25 (12), 2268-2276	2020

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