| Dataset’s chemical diversity limits the generalizability of machine learning predictions M Glavatskikh, J Leguy, G Hunault, T Cauchy, B Da Mota Journal of Cheminformatics 11, 1-15, 2019 | 94 | 2019 |
| EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation J Leguy, T Cauchy, M Glavatskikh, B Duval, B Da Mota Journal of cheminformatics 12, 1-19, 2020 | 53 | 2020 |
| MixONat, a Software for the Dereplication of Mixtures Based on 13C NMR Spectroscopy A Bruguière, S Derbré, J Dietsch, J Leguy, V Rahier, Q Pottier, D Bréard, ... Analytical Chemistry 92 (13), 8793-8801, 2020 | 42 | 2020 |
| Scalable estimator of the diversity for de novo molecular generation resulting in a more robust QM dataset (OD9) and a more efficient molecular optimization J Leguy, M Glavatskikh, T Cauchy, B Da Mota Journal of cheminformatics 13, 1-17, 2021 | 15 | 2021 |
| 13C-NMR dereplication of medicinal plant extracts using a home-made software A Bruguière, S Derbré, J Dietsch, J Leguy, V Rahier, Q Pottier, F Saubion, ... Planta Medica 85 (18), P-087, 2019 | 2 | 2019 |
| Machine learning in prediction of DFT-derived geometries and energies. M Glavatskikh, J Leguy, B Da Mota, T Cauchy Journées Scientifiques SCF-BPL 2019, 2019 | 2 | 2019 |
| Des réseaux de neurones pour prédire des distances interatomiques extraites d’une base de données ouverte de calculs en chimie quantique J Leguy, T Cauchy, B Duval, B Da Mota Extraction et Gestion des connaissances, EGC, 2019 | 2 | 2019 |
| Definition and exploration of realistic chemical spaces using the connectivity and cyclic features of ChEMBL and ZINC T Cauchy, J Leguy, B Da Mota Digital Discovery 2 (3), 736-747, 2023 | 1 | 2023 |
| Matrix free laser desorption ionization coupled to ion mobility spectrometry mass spectrometry: A powerful tool for the differentiation of natural isomers and molecular networking M Meunier, M Haack, D Awad, T Brück, K Awang, M Litaudon, ... Manon MEUNIER, 318, 2023 | | 2023 |
| Recherche combinatoire guidée par apprentissage artificiel en chimie moléculaire J Leguy Université d'Angers, 2022 | | 2022 |
| Predicting Interatomic Distances of Molecular Quantum Chemistry Calculations J Leguy, T Cauchy, B Duval, B Da Mota Advances in Knowledge Discovery and Management: Volume 9, 159-174, 2022 | | 2022 |
| Génération d’explications contre-factuelles pour la chimie moléculaire J Leguy, B Garreau, T Cauchy, B Duval, B da Mota Workshop EXPLAIN'AI hosted at EGC 2022, 2022 | | 2022 |
| Goal-directed generation of new molecules by AI methods J Leguy, T Cauchy, B Duval, B Da Mota Computational and Data-Driven Chemistry Using Artificial Intelligence, 39-67, 2022 | | 2022 |
| Surrogate-Based Black-Box Optimization Method for Costly Molecular Properties J Leguy, B Duval, B Da Mota, T Cauchy 2021 IEEE 33rd International Conference on Tools with Artificial …, 2021 | | 2021 |
| MixONat, a Software for the Dereplication of Mixtures Based on ¹³C NMR Spectroscopy A Bruguière, S Derbré, J Dietsch, J Leguy, V Rahier, Q Pottier, D Bréard, ... | | 2020 |
| Anti-ageing NPs: screening and identification in mixtures using 13C-NMR. S Derbré, L Séro, A Bruguière, P Blanchard, J Leguy, V Rahier, Q Pottier, ... 4th International Symposium: Analytical Chemistry Research & Development and …, 2019 | | 2019 |
| MixONat: Assistance aux analyses déréplicatives par RMN-13C S Derbré, A Bruguière, J Dietsch, J Leguy, V Rahier, D Bréard, ... Journée Scientifique Biogenouest «Du phénome au métabolome», 2019 | | 2019 |
| 13C-NMR dereplication of complex mixtures using a custom software A Bruguière, S Derbré, J Dietsch, J Leguy, V Rahier, Q Pottier, F Saubion, ... Journées de l’école doctorale EGAAL, 2019 | | 2019 |
Thomas CauchyUniversité d'AngersVerified email at univ-angers.fr
