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Record W4413863171 · doi:10.26434/chemrxiv-2025-9n358

RouteWise – An Integration Friendly Platformfor Interactive Synthesis Routes

2025· article· en· W4413863171 on OpenAlexaff
Ilia Vorontcov, Nathan Miller, Brandon Walker, Brett Yang, Jeyaraman Soundararajan, Jennifer King, Dhatri V. L. Penna, Sridhar Vuyyuru, Laura Brovold, Ivan Grishagin, Rob Gill, Tim Palmer, Uladzimir Pryshchep, Alexander Litvinov, Oleg V. Stroganov, Darya Liashchynskaya, Stefaniya Yanovich, Tania Khasanova, William S. Cole, Michael D. Samuel, Carleen Maitland, Thierry Masquelin, Alexander G. Godfrey, Gergely Zahoránszky-Köhalmi

Bibliographic record

VenueChemRxiv · 2025
Typearticle
Languageen
FieldComputer Science
TopicEmbedded Systems Design Techniques
Canadian institutionsHatch (Canada)
FundersNational Center for Advancing Translational SciencesNational Institutes of Health
KeywordsComputer scienceHuman–computer interactionSoftware engineering

Abstract

fetched live from OpenAlex

Effective visualization of complex synthesis routes is critical for computeraided synthesis planning (CASP), yet current solutions are limited in scope, integration flexibility, and chemical intuition. We introduce RouteWise, a versatile, containerized web application designed to address these unmet needs. Its modular architecture enables seamless integration into diverse environments, including popular prototyping platforms like Jupyter Notebook/Lab. Essentially, RouteWise adopts a reactioncentric visualization, prioritizing the intuitive representation of synthetic transformations over isolated substances, thereby enhancing usability for chemists. The platform accepts a well-defined, efficient JSON input representing synthesis graphs with routes defined as node cover sets, effortlessly incorporating reaction provenance, metadata (e.g., class, conditions), inventory information, and enabling simultaneous visualization of both evidencebased and predicted routes (e.g., from ASKCOS). Furthermore, RouteWise supports multiple parallel user sessions via a centralized FastAPI server, ensuring data privacy while facilitating automated data transmission from any CASP system. Scientific Contribution: This unique combination of features makes RouteWise the first tool to deliver accessible, chemically intuitive, and robust visualization for the evolving CASP landscape .

Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.

How this classification was reachedexpand

Full frame distilled prediction

Teacher imitation

Not calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.

metaresearch head score (Codex)0.000
metaresearch head score (Gemma)0.000
Version: codex-gemma-dda1882f352aValidation status: machine_predicted_unvalidated
Candidate categoriesnone
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Bench or experimental · Consensus signal: none
GenreCandidate signal: Methods · Consensus signal: none
Teacher disagreement score0.898
Threshold uncertainty score0.716

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0000.000
Meta-epidemiology (narrow)0.0000.000
Meta-epidemiology (broad)0.0000.000
Bibliometrics0.0000.000
Science and technology studies0.0000.000
Scholarly communication0.0000.002
Open science0.0010.000
Research integrity0.0000.000
Insufficient payload (model declined to judge)0.0000.000

Machine scores (provisional)

The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.

Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.

Opus teacher head0.016
GPT teacher head0.281
Teacher spread0.265 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it

Classification

machine, unvalidated

Machine predicted; a candidate call from one teacher head, not a consensus.

The models applied no category: nothing in the taxonomy fit this work.
Study designBench or experimental
Domainnot available
GenreMethods

How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".

Quick stats

Citations0
Published2025
Admission routes1
Has abstractyes

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