Procrustean Bed for AI-Driven Retrosynthesis: A Unified Framework for Reproducible Evaluation
Fuente:
arXiv
Guardado en:
| Autores principales: | Morgunov, Anton, Batista, Victor S. |
|---|---|
| Formato: | Preprint |
| Publicado: |
2025
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis
por: Shee, Yu, et al.
Publicado: (2024)
por: Shee, Yu, et al.
Publicado: (2024)
Retro-Expert: Collaborative Reasoning for Interpretable Retrosynthesis
por: Li, Xinyi, et al.
Publicado: (2025)
por: Li, Xinyi, et al.
Publicado: (2025)
RetroReasoner: A Reasoning LLM for Strategic Retrosynthesis Prediction
por: Ko, Hanbum, et al.
Publicado: (2026)
por: Ko, Hanbum, et al.
Publicado: (2026)
Retrosynthesis prediction enhanced by in-silico reaction data augmentation
por: Zhang, Xu, et al.
Publicado: (2024)
por: Zhang, Xu, et al.
Publicado: (2024)
Unifying VXAI: A Systematic Review and Framework for the Evaluation of Explainable AI
por: Dembinsky, David, et al.
Publicado: (2025)
por: Dembinsky, David, et al.
Publicado: (2025)
Retrieval-Retro: Retrieval-based Inorganic Retrosynthesis with Expert Knowledge
por: Noh, Heewoong, et al.
Publicado: (2024)
por: Noh, Heewoong, et al.
Publicado: (2024)
Re-evaluating Retrosynthesis Algorithms with Syntheseus
por: Maziarz, Krzysztof, et al.
Publicado: (2023)
por: Maziarz, Krzysztof, et al.
Publicado: (2023)
Atom-anchored LLMs speak Chemistry: A Retrosynthesis Demonstration
por: Hassen, Alan Kai, et al.
Publicado: (2025)
por: Hassen, Alan Kai, et al.
Publicado: (2025)
Trustworthy Retrosynthesis: Eliminating Hallucinations with a Diverse Ensemble of Reaction Scorers
por: Sadowski, Michal, et al.
Publicado: (2025)
por: Sadowski, Michal, et al.
Publicado: (2025)
A Reproducible Log-Driven AutoML Framework for Interpretable Pipeline Optimization in Healthcare Risk Prediction
por: Huang, Rui, et al.
Publicado: (2026)
por: Huang, Rui, et al.
Publicado: (2026)
The Procrustean Bed of Time Series: The Optimization Bias in Point-wise Loss Functions
por: Cai, Rongyao, et al.
Publicado: (2025)
por: Cai, Rongyao, et al.
Publicado: (2025)
Towards a Unified Framework for Evaluating Explanations
por: Pinto, Juan D., et al.
Publicado: (2024)
por: Pinto, Juan D., et al.
Publicado: (2024)
RxnNano:Training Compact LLMs for Chemical Reaction and Retrosynthesis Prediction via Hierarchical Curriculum Learning
por: Li, Ran, et al.
Publicado: (2026)
por: Li, Ran, et al.
Publicado: (2026)
Retro3D: A 3D-aware Template-free Method for Enhancing Retrosynthesis via Molecular Conformer Information
por: Zhuang, Jiaxi, et al.
Publicado: (2025)
por: Zhuang, Jiaxi, et al.
Publicado: (2025)
Models Matter: The Impact of Single-Step Retrosynthesis on Synthesis Planning
por: Torren-Peraire, Paula, et al.
Publicado: (2023)
por: Torren-Peraire, Paula, et al.
Publicado: (2023)
Retro-BLEU: Quantifying Chemical Plausibility of Retrosynthesis Routes through Reaction Template Sequence Analysis
por: Li, Junren, et al.
Publicado: (2023)
por: Li, Junren, et al.
Publicado: (2023)
Improving Reproducibility in Evaluation through Multi-Level Annotator Modeling
por: Pandita, Deepak, et al.
Publicado: (2026)
por: Pandita, Deepak, et al.
Publicado: (2026)
FragmentRetro: A Quadratic Retrosynthetic Method Based on Fragmentation Algorithms
por: Shee, Yu, et al.
Publicado: (2025)
por: Shee, Yu, et al.
Publicado: (2025)
MH-FSF: A Unified Framework for Overcoming Benchmarking and Reproducibility Limitations in Feature Selection Evaluation
por: Rocha, Vanderson, et al.
Publicado: (2025)
por: Rocha, Vanderson, et al.
Publicado: (2025)
Enhancing Chemical Reaction and Retrosynthesis Prediction with Large Language Model and Dual-task Learning
por: Lin, Xuan, et al.
Publicado: (2025)
por: Lin, Xuan, et al.
Publicado: (2025)
A Unifying Human-Centered AI Fairness Framework
por: Rahman, Munshi Mahbubur, et al.
Publicado: (2025)
por: Rahman, Munshi Mahbubur, et al.
Publicado: (2025)
BatGPT-Chem: A Foundation Large Model For Retrosynthesis Prediction
por: Yang, Yifei, et al.
Publicado: (2024)
por: Yang, Yifei, et al.
Publicado: (2024)
ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation
por: Kyro, Gregory W., et al.
Publicado: (2023)
por: Kyro, Gregory W., et al.
Publicado: (2023)
Retrosynthesis Prediction via Search in (Hyper) Graph
por: Lan, Zixun, et al.
Publicado: (2024)
por: Lan, Zixun, et al.
Publicado: (2024)
F-Fidelity: A Robust Framework for Faithfulness Evaluation of Explainable AI
por: Zheng, Xu, et al.
Publicado: (2024)
por: Zheng, Xu, et al.
Publicado: (2024)
Beyond Expected Return: Accounting for Policy Reproducibility when Evaluating Reinforcement Learning Algorithms
por: Flageat, Manon, et al.
Publicado: (2023)
por: Flageat, Manon, et al.
Publicado: (2023)
RAISE: A Unified Framework for Responsible AI Scoring and Evaluation
por: Nguyen, Loc Phuc Truong, et al.
Publicado: (2025)
por: Nguyen, Loc Phuc Truong, et al.
Publicado: (2025)
A Unified Framework for Locality in Scalable MARL
por: Chakraborty, Sourav, et al.
Publicado: (2026)
por: Chakraborty, Sourav, et al.
Publicado: (2026)
A Unifying Framework for Learning Argumentation Semantics
por: Mileva, Zlatina, et al.
Publicado: (2023)
por: Mileva, Zlatina, et al.
Publicado: (2023)
Toward Reproducible Cross-Backend Compatibility for Deep Learning: A Configuration-First Framework with Three-Tier Verification
por: Li, Zehua
Publicado: (2025)
por: Li, Zehua
Publicado: (2025)
Reproducibility study of FairAC
por: de Jong, Gijs, et al.
Publicado: (2024)
por: de Jong, Gijs, et al.
Publicado: (2024)
Protect$^*$: Steerable Retrosynthesis through Neuro-Symbolic State Encoding
por: Sathyanarayana, Shreyas Vinaya, et al.
Publicado: (2026)
por: Sathyanarayana, Shreyas Vinaya, et al.
Publicado: (2026)
Algebraic Quantum Intelligence: A New Framework for Reproducible Machine Creativity
por: Yano, Kazuo, et al.
Publicado: (2026)
por: Yano, Kazuo, et al.
Publicado: (2026)
Retrosynthesis Planning via Worst-path Policy Optimisation in Tree-structured MDPs
por: Wang, Mianchu, et al.
Publicado: (2025)
por: Wang, Mianchu, et al.
Publicado: (2025)
UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment
por: Zeng, Kaipeng, et al.
Publicado: (2024)
por: Zeng, Kaipeng, et al.
Publicado: (2024)
Helix 1.0: An Open-Source Framework for Reproducible and Interpretable Machine Learning on Tabular Scientific Data
por: Aguilar-Bejarano, Eduardo, et al.
Publicado: (2025)
por: Aguilar-Bejarano, Eduardo, et al.
Publicado: (2025)
A Unified Framework for Heterogeneous Semi-supervised Learning
por: Heidari, Marzi, et al.
Publicado: (2025)
por: Heidari, Marzi, et al.
Publicado: (2025)
A Unified Invariant Learning Framework for Graph Classification
por: Sui, Yongduo, et al.
Publicado: (2025)
por: Sui, Yongduo, et al.
Publicado: (2025)
Mirror Learning: A Unifying Framework of Policy Optimisation
por: Kuba, Jakub Grudzien, et al.
Publicado: (2022)
por: Kuba, Jakub Grudzien, et al.
Publicado: (2022)
UGMAE: A Unified Framework for Graph Masked Autoencoders
por: Tian, Yijun, et al.
Publicado: (2024)
por: Tian, Yijun, et al.
Publicado: (2024)
Ejemplares similares
-
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis
por: Shee, Yu, et al.
Publicado: (2024) -
Retro-Expert: Collaborative Reasoning for Interpretable Retrosynthesis
por: Li, Xinyi, et al.
Publicado: (2025) -
RetroReasoner: A Reasoning LLM for Strategic Retrosynthesis Prediction
por: Ko, Hanbum, et al.
Publicado: (2026) -
Retrosynthesis prediction enhanced by in-silico reaction data augmentation
por: Zhang, Xu, et al.
Publicado: (2024) -
Unifying VXAI: A Systematic Review and Framework for the Evaluation of Explainable AI
por: Dembinsky, David, et al.
Publicado: (2025)