[HTML][HTML] Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability
There is a perceived dichotomy between structure-based and descriptor-based molecular
representations used for predictive chemistry tasks. Here, we study the performance …
representations used for predictive chemistry tasks. Here, we study the performance …
Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability
T Stuyver, CW Coley - The Journal of Chemical Physics, 2022 - pubs.aip.org
There is a perceived dichotomy between structure-based and descriptor-based molecular
representations used for predictive chemistry tasks. Here, we study the performance …
representations used for predictive chemistry tasks. Here, we study the performance …
Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability and interpretability
T Stuyver, CW Coley - arXiv preprint arXiv:2107.10402, 2021 - arxiv.org
There is a perceived dichotomy between structure-based and descriptor-based molecular
representations used for predictive chemistry tasks. Here, we study the performance …
representations used for predictive chemistry tasks. Here, we study the performance …
Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability
T Stuyver, CW Coley - The Journal of chemical physics, 2022 - pubmed.ncbi.nlm.nih.gov
There is a perceived dichotomy between structure-based and descriptor-based molecular
representations used for predictive chemistry tasks. Here, we study the performance …
representations used for predictive chemistry tasks. Here, we study the performance …
Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability
T Stuyver, CW Coley - 2022 - dspace.mit.edu
There is a perceived dichotomy between structure-based and descriptor-based molecular
representations used for predictive chemistry tasks. Here, we study the performance …
representations used for predictive chemistry tasks. Here, we study the performance …
Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability
T Stuyver, CW Coley - Journal of Chemical Physics, 2022 - ui.adsabs.harvard.edu
There is a perceived dichotomy between structure-based and descriptor-based molecular
representations used for predictive chemistry tasks. Here, we study the performance …
representations used for predictive chemistry tasks. Here, we study the performance …
Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability.
T Stuyver, CW Coley - The Journal of Chemical Physics, 2022 - europepmc.org
There is a perceived dichotomy between structure-based and descriptor-based molecular
representations used for predictive chemistry tasks. Here, we study the performance …
representations used for predictive chemistry tasks. Here, we study the performance …
Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability
T Stuyver, CW Coley - The Journal of Chemical Physics, 2022 - cir.nii.ac.jp
抄録< jats: p> There is a perceived dichotomy between structure-based and descriptor-
based molecular representations used for predictive chemistry tasks. Here, we study the …
based molecular representations used for predictive chemistry tasks. Here, we study the …