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8 results for “retrosynthesis”
PaRoutes: a framework for benchmarking retrosynthesis route predictions
<p>PaRoutes is a framework for benchmarking multi-step retrosynthesis methods, i.e. route predictions.</p> <p>It provides:</p> <ul> <li>A curated reaction dataset for building one-step retrosynthesis models</li> <li>Two sets of 10,000 routes</li> <li>Two sets of stock molecules to use as stop-criterion for the search</li> </ul> <p>Homepage: <a href="https://github.com/MolecularAI/PaRoutes">https://github.com/MolecularAI/PaRoutes</a></p>
Supporting Information for the Journal Article "Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and Retrosynthesis Planning"
<p>This data set contains all data produced when exploring the Williamson ether synthesis starting from iodoethane and phenol.</p> <p><br> The set is structures as follows:</p> <ul> <li>analysis: Contains the script used to analyze the exploration and the output of said script</li> <li>check_barrier: Contains the output of the manual calculations done to check the barrier of the reaction</li> <li>exploration: Contains the scripts used to initialize and carry out the exploration as well as the two starting structures as XYZ files</li> <li>raw_data: a dump of the MongoDB database with all the data produced during the exploration</li> </ul>
Database of retrosynthesis, SA-score and Ei values for AI-Design of ET MALDI matrices
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Datasets and models for constrained retrosynthesis with multi-objective search and disconnection-aware Chemformer
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Benchmark Molecules for Retrosynthesis
<p>The file contains a list of the SMILES specifications of the 60 molecules used for the experimental evaluation that is part of the paper "Completeness and Diversity in Depth-First Proof-Number Search with Applications to Retrosynthesis" accepted for publication in the Proceedings of the International Joint Conference on Artificial Intelligence (IJCAI) 2022 by the same set of authors. The 60 molecules consist of 40 molecules picked from a public benchmark data set on synthesizability [1] and 20 drug-like molecules provided by Bayer chemists.</p> <p>[1] Peter Ertl and Ansgar Schuffenhauer. Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions. Journal of Cheminformatics, 1:1758–2946, 6 2009.</p>
Enhancing diversity in language based models for single-step retrosynthesis
<p>Dataset for publication: <a href="https://doi.org/10.1039/D2DD00110A">https://doi.org/10.1039/D2DD00110A</a></p>
Improving Route Development Using Convergent Retrosynthesis Planning
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molecular assembly on deep learning based on retrosynthesis
<p>We propose retro explainer,formulizing the retrosynthetic action guided by deep learning.to guarantee a robust performance of our model,we propose 3 units: a multi scale graph transformer,structure aware contrastive learning and dyanamic adaptive multi-task learning.As a results, retro explainer is expected to offer valuable insights for reliable,high throughput and high quality organic synthesis in drug development. </p> <p>Interpretability:We introduced an energy-based molecular assembly process that offers transparent decision-making and interpretable retrosynthesis predictions. This process can generate an energy decision curve that breaks down predictions into multiple stages and allows substructure-level attributions; the former can help understand the "counterfactual" predictions to discover potential biases in the dataset, and the latter can provide more granular references (such as the confidence of a certain chemical bond being broken) to inspire researchers to design customized reactants</p>
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Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
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DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.