The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Neural Networks for the Prediction of Organic Chemistry Reactions
Open accessAbstract
Reaction prediction remains one of the major challenges for organic chemistry and is a prerequisite for efficient synthetic planning. It is desirable to develop algorithms that, like humans, "learn" from being exposed to examples of the application of the rules of organic chemistry. We explore the use of neural networks for predicting reaction types, using a new reaction fingerprinting method. We combine this predictor with SMARTS transformations to build a system which, given a set of reagents and reactants, predicts the likely products. We test this method on problems from a popular organic chemistry textbook.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Delving Deep into Rectifiers: Surpassing Human-Level Performance on ImageNet Classification
He, K., Zhang, X., Ren, S., & Sun, J. (2015) · 2015 IEEE International Conference on Computer Vision (ICCV) · doi:10.1109/iccv.2015.123 · Cited by 19,741
Mastering the game of Go with deep neural networks and tree search
Silver, D., Huang, A., Maddison, C. J., Guez, A., Sifre, L., van den Driessche, G., Schrittwieser, J., Antonoglou, I., Panneershelvam, V., Lanctot, M., et al. (2016) · Nature · doi:10.1038/nature16961 · Cited by 15,612
Computer‐Assisted Synthetic Planning: The End of the Beginning
Szymkuć, S., Gajewska, E. P., Klucznik, T., Molga, K., Dittwald, P., Startek, M., Bajczyk, M., & Grzybowski, B. A. (2016) · Angewandte Chemie International Edition · doi:10.1002/anie.201506101 · Cited by 611
Cited by
Planning chemical syntheses with deep neural networks and symbolic AI
Segler, M. H. S., Preuss, M., & Waller, M. P. (2018) · Nature · doi:10.1038/nature25978 · Cited by 1,847
Predicting reaction performance in C–N cross-coupling using machine learning
Ahneman, D. T., Estrada, J. G., Lin, S., Dreher, S. D., & Doyle, A. G. (2018) · Science · doi:10.1126/science.aar5169 · Cited by 1,058
Muratov, E. N., Bajorath, J., Sheridan, R. P., Tetko, I. V., Filimonov, D., Poroikov, V., Oprea, T. I., Baskin, I. I., Varnek, A., Roitberg, A., et al. (2020) · Chemical Society Reviews · doi:10.1039/d0cs00098a · Cited by 913
Self-citationCombining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
Keith, J. A., Vassilev-Galindo, V., Cheng, B., Chmiela, S., Gastegger, M., Müller, K.-R., & Tkatchenko, A. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00107 · Cited by 849
Less is more: Sampling chemical space with active learning
Smith, J. S., Nebgen, B., Lubbers, N., Isayev, O., & Roitberg, A. E. (2018) · The Journal of Chemical Physics · doi:10.1063/1.5023802 · Cited by 811
Metadata
- Authors
- Wei, J. N., Duvenaud, D., & Aspuru-Guzik, A.
- Venue
- ACS Central Science
- Publisher
- American Chemical Society (ACS)
- Published
- 2016-10-14
- Volume
- 2
- Issue
- 10
- Pages
- 725-732
- ISSN
- 2374-7943 (ISSN-L)
- 2374-7951
- OpenAlex
- W2509639622
- Cited by
- 392
- References
- 3
- FWCI
- 31.56
- Type
- journal article
- Language
- en
- Open access
- diamond
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: Neural Networks for the Prediction of Organic Chemistry Reactions. https://app.cochat.ai/papers/10.1021/acscentsci.6b00219
- The paper
- Wei, J. N., Duvenaud, D., & Aspuru-Guzik, A. (2016). Neural Networks for the Prediction of Organic Chemistry Reactions. ACS Central Science. https://doi.org/10.1021/acscentsci.6b00219
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
