| DockStream: a docking wrapper to enhance de novo molecular design J Guo, JP Janet, MR Bauer, E Nittinger, KA Giblin, K Papadopoulos, ... Journal of cheminformatics 13, 1-21, 2021 | 53 | 2021 |
| Improving de novo molecular design with curriculum learning J Guo, V Fialková, JD Arango, C Margreitter, JP Janet, K Papadopoulos, ... Nature Machine Intelligence 4, 555-563, 2022 | 35 | 2022 |
| Link-INVENT: generative linker design with reinforcement learning J Guo, F Knuth, C Margreitter, JP Janet, K Papadopoulos, O Engkvist, ... Digital Discovery 2 (2), 392-408, 2023 | 32 | 2023 |
| Bayesian optimization for chemical reactions J Guo, B Ranković, P Schwaller Chimia 77 (1/2), 31-38, 2023 | 28 | 2023 |
| Machine learning-aided generative molecular design Y Du, AR Jamasb, J Guo, T Fu, C Harris, Y Wang, C Duan, P Liò, ... Nature Machine Intelligence, 1-16, 2024 | 14 | 2024 |
| Icolos: A workflow manager for structure based post-processing of de novo generated small molecules JH Moore, MR Bauer, J Guo, A Patronov, O Engkvist, C Margreitter Bioinformatics, 2022 | 10 | 2022 |
| Augmented memory: Capitalizing on experience replay to accelerate de novo molecular design J Guo, P Schwaller arXiv preprint arXiv:2305.16160, 2023 | 9 | 2023 |
| Sample efficient reinforcement learning with active learning for molecular design M Dodds, J Guo, T Löhr, A Tibo, O Engkvist, JP Janet Chemical Science 15 (11), 4146-4160, 2024 | 8 | 2024 |
| Beam enumeration: probabilistic explainability for sample efficient self-conditioned molecular design J Guo, P Schwaller arXiv preprint arXiv:2309.13957, 2023 | 6 | 2023 |
| Saturn: Sample-efficient Generative Molecular Design using Memory Manipulation J Guo, P Schwaller arXiv preprint arXiv:2405.17066, 2024 | 2 | 2024 |
| Augmented Memory: Sample-Efficient Generative Molecular Design with Reinforcement Learning J Guo, P Schwaller Jacs Au, 2024 | 1 | 2024 |
| Directly Optimizing for Synthesizability in Generative Molecular Design using Retrosynthesis Models J Guo, P Schwaller arXiv preprint arXiv:2407.12186, 2024 | | 2024 |
| TS-DiffuGen: An equivariant diffusion model for reaction transition state conformation generation S Raffaud, J Guo, P Schwaller NeurIPS 2023 Diffusion Workshop, 2023 | | 2023 |
| Improving de novo molecular design with curriculum learning (vol 4, pg 555, 2022) J Guo, V Fialkova, JD Arango, C Margreitter, JP Janet, K Papadopoulos, ... NATURE MACHINE INTELLIGENCE 4 (8), 731-731, 2022 | | 2022 |
| Author Correction: Improving de novo molecular design with curriculum learning J Guo, V Fialková, JD Arango, C Margreitter, JP Janet, K Papadopoulos, ... Nature Machine Intelligence 4 (8), 731-731, 2022 | | 2022 |
| Improving De Novo Molecular Design with Curriculum Learning J Guo, V Fialková, JD Arango, C Margreitter, JP Janet, K Papadopoulos, ... ChemRxiv, 2022 | | 2022 |
| Supplementary Information–Bayesian Optimization for Chemical Reactions J Guo, B Rankovic, P Schwaller | | |
| Group ID U14164 LMG Brey, J Chen, SFY D'Ascoli, A Delmonaco, J Guo, X Huang, ... | | |
| LIAC LMG Brey, J Chen, SFY D'Ascoli, A Delmonaco, J Guo, X Huang, ... | | |
