FragmentRetro: A Quadratic Retrosynthetic Method Based on Fragmentation Algorithms
Fuente:
arXiv
Saved in:
| Main Authors: | Shee, Yu, Smaldone, Anthony M., Morgunov, Anton, Kyro, Gregory W., Batista, Victor S. |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis
by: Shee, Yu, et al.
Published: (2024)
by: Shee, Yu, et al.
Published: (2024)
Procrustean Bed for AI-Driven Retrosynthesis: A Unified Framework for Reproducible Evaluation
by: Morgunov, Anton, et al.
Published: (2025)
by: Morgunov, Anton, et al.
Published: (2025)
Quantum Convolutional Neural Networks for Multi-Channel Supervised Learning
by: Smaldone, Anthony M., et al.
Published: (2023)
by: Smaldone, Anthony M., et al.
Published: (2023)
ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation
by: Kyro, Gregory W., et al.
Published: (2023)
by: Kyro, Gregory W., et al.
Published: (2023)
DeepRetro: Retrosynthetic Pathway Discovery using Iterative LLM Reasoning
by: Sathyanarayana, Shreyas Vinaya, et al.
Published: (2025)
by: Sathyanarayana, Shreyas Vinaya, et al.
Published: (2025)
A Hybrid Transformer Architecture with a Quantized Self-Attention Mechanism Applied to Molecular Generation
by: Smaldone, Anthony M., et al.
Published: (2025)
by: Smaldone, Anthony M., et al.
Published: (2025)
Evolutionary Retrosynthetic Route Planning
by: Zhang, Yan, et al.
Published: (2023)
by: Zhang, Yan, et al.
Published: (2023)
Reinforced Reasoning for End-to-End Retrosynthetic Planning
by: Zuo, Chenyang, et al.
Published: (2026)
by: Zuo, Chenyang, et al.
Published: (2026)
Retrosynthetic Planning with Dual Value Networks
by: Liu, Guoqing, et al.
Published: (2023)
by: Liu, Guoqing, et al.
Published: (2023)
FragmentGPT: A Unified GPT Model for Fragment Growing, Linking, and Merging in Molecular Design
by: Liu, Xuefeng, et al.
Published: (2025)
by: Liu, Xuefeng, et al.
Published: (2025)
Fragment-Masked Diffusion for Molecular Optimization
by: Li, Kun, et al.
Published: (2024)
by: Li, Kun, et al.
Published: (2024)
Gradient Propagation in Retrosynthetic Space: An Efficient Framework for Synthesis Plan Generation
by: Tian, Chengyang, et al.
Published: (2024)
by: Tian, Chengyang, et al.
Published: (2024)
Scalable Anytime Algorithms for Learning Fragments of Linear Temporal Logic
by: Raha, Ritam, et al.
Published: (2021)
by: Raha, Ritam, et al.
Published: (2021)
A Foundation Chemical Language Model for Comprehensive Fragment-Based Drug Discovery
by: Ho, Alexander, et al.
Published: (2025)
by: Ho, Alexander, et al.
Published: (2025)
From Fragment to One Piece: A Survey on AI-Driven Graphic Design
by: Zou, Xingxing, et al.
Published: (2025)
by: Zou, Xingxing, et al.
Published: (2025)
Date Fragments: A Hidden Bottleneck of Tokenization for Temporal Reasoning
by: Bhatia, Gagan, et al.
Published: (2025)
by: Bhatia, Gagan, et al.
Published: (2025)
Grid Cell-Inspired Fragmentation and Recall for Efficient Map Building
by: Hwang, Jaedong, et al.
Published: (2023)
by: Hwang, Jaedong, et al.
Published: (2023)
Fragmented Layer Grouping in GUI Designs Through Graph Learning Based on Multimodal Information
by: Chen, Yunnong, et al.
Published: (2024)
by: Chen, Yunnong, et al.
Published: (2024)
A Model-Centric Review of Deep Learning for Protein Design
by: Kyro, Gregory W., et al.
Published: (2025)
by: Kyro, Gregory W., et al.
Published: (2025)
Boosting Asynchronous Decentralized Learning with Model Fragmentation
by: Biswas, Sayan, et al.
Published: (2024)
by: Biswas, Sayan, et al.
Published: (2024)
What Counts as AI Sycophancy? A Taxonomy and Expert Survey of a Fragmented Construct
by: Ye, Meryl, et al.
Published: (2026)
by: Ye, Meryl, et al.
Published: (2026)
Retro-Expert: Collaborative Reasoning for Interpretable Retrosynthesis
by: Li, Xinyi, et al.
Published: (2025)
by: Li, Xinyi, et al.
Published: (2025)
The Correspondence Between Bounded Graph Neural Networks and Fragments of First-Order Logic
by: Grau, Bernardo Cuenca, et al.
Published: (2025)
by: Grau, Bernardo Cuenca, et al.
Published: (2025)
FragmentFlow: Scalable Transition State Generation for Large Molecules
by: Shprints, Ron, et al.
Published: (2026)
by: Shprints, Ron, et al.
Published: (2026)
Discontinuous Epitope Fragments as Sufficient Target Templates for Efficient Binder Design
by: Deng, Zhenfeng, et al.
Published: (2025)
by: Deng, Zhenfeng, et al.
Published: (2025)
Deep Geometry Handling and Fragment-wise Molecular 3D Graph Generation
by: Zhang, Odin, et al.
Published: (2024)
by: Zhang, Odin, et al.
Published: (2024)
Furina: Fragmented Uncertainty-Driven Refusal Instability Attack
by: Wu, Tongxi, et al.
Published: (2026)
by: Wu, Tongxi, et al.
Published: (2026)
Power- and Fragmentation-aware Online Scheduling for GPU Datacenters
by: Lettich, Francesco, et al.
Published: (2024)
by: Lettich, Francesco, et al.
Published: (2024)
MolDeTox: Evaluating Language Model's Stepwise Fragment Editing for Molecular Detoxification
by: Park, Jueon, et al.
Published: (2026)
by: Park, Jueon, et al.
Published: (2026)
FragBench: Cross-Session Attacks Hidden in Benign-Looking Fragments
by: Mehta, Astha, et al.
Published: (2026)
by: Mehta, Astha, et al.
Published: (2026)
Hierarchical Molecular Representation Learning via Fragment-Based Self-Supervised Embedding Prediction
by: Wu, Jiele, et al.
Published: (2026)
by: Wu, Jiele, et al.
Published: (2026)
Quantum to Classical Neural Network Transfer Learning Applied to Drug Toxicity Prediction
by: Smaldone, Anthony M., et al.
Published: (2024)
by: Smaldone, Anthony M., et al.
Published: (2024)
t-SMILES: A Scalable Fragment-based Molecular Representation Framework for De Novo Molecule Generation
by: Wu, Juan-Ni, et al.
Published: (2023)
by: Wu, Juan-Ni, et al.
Published: (2023)
Retro3D: A 3D-aware Template-free Method for Enhancing Retrosynthesis via Molecular Conformer Information
by: Zhuang, Jiaxi, et al.
Published: (2025)
by: Zhuang, Jiaxi, et al.
Published: (2025)
Quantum Machine Learning in Drug Discovery: Applications in Academia and Pharmaceutical Industries
by: Smaldone, Anthony M., et al.
Published: (2024)
by: Smaldone, Anthony M., et al.
Published: (2024)
Fact in Fragments: Deconstructing Complex Claims via LLM-based Atomic Fact Extraction and Verification
by: Zheng, Liwen, et al.
Published: (2025)
by: Zheng, Liwen, et al.
Published: (2025)
FRAGMENTA: End-to-end Fragmentation-based Generative Model with Agentic Tuning for Drug Lead Optimization
by: Suzuki, Yuto, et al.
Published: (2025)
by: Suzuki, Yuto, et al.
Published: (2025)
General Intelligence-based Fragmentation (GIF): A framework for peak-labeled spectra simulation
by: Martin, Margaret R., et al.
Published: (2025)
by: Martin, Margaret R., et al.
Published: (2025)
Adding Circumscription to Decidable Fragments of First-Order Logic: A Complexity Rollercoaster
by: Lutz, Carsten, et al.
Published: (2024)
by: Lutz, Carsten, et al.
Published: (2024)
Hotspot-Driven Peptide Design via Multi-Fragment Autoregressive Extension
by: Li, Jiahan, et al.
Published: (2024)
by: Li, Jiahan, et al.
Published: (2024)
Similar Items
-
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis
by: Shee, Yu, et al.
Published: (2024) -
Procrustean Bed for AI-Driven Retrosynthesis: A Unified Framework for Reproducible Evaluation
by: Morgunov, Anton, et al.
Published: (2025) -
Quantum Convolutional Neural Networks for Multi-Channel Supervised Learning
by: Smaldone, Anthony M., et al.
Published: (2023) -
ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation
by: Kyro, Gregory W., et al.
Published: (2023) -
DeepRetro: Retrosynthetic Pathway Discovery using Iterative LLM Reasoning
by: Sathyanarayana, Shreyas Vinaya, et al.
Published: (2025)