Gradient Propagation in Retrosynthetic Space: An Efficient Framework for Synthesis Plan Generation
Fuente:
arXiv
Saved in:
| Main Authors: | Tian, Chengyang, Chang, Yuhang, Zhang, Yangpeng, Liu, Yang |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
BioMiner: A Multi-modal System for Automated Mining of Protein-Ligand Bioactivity Data from Literature
by: Yan, Jiaxian, et al.
Published: (2026)
by: Yan, Jiaxian, et al.
Published: (2026)
Torsion-Space Diffusion for Protein Backbone Generation with Geometric Refinement
by: Singh, Lakshaditya, et al.
Published: (2025)
by: Singh, Lakshaditya, et al.
Published: (2025)
Empower Structure-Based Molecule Optimization with Gradient Guided Bayesian Flow Networks
by: Qiu, Keyue, et al.
Published: (2024)
by: Qiu, Keyue, et al.
Published: (2024)
Deep Lead Optimization: Leveraging Generative AI for Structural Modification
by: Zhang, Odin, et al.
Published: (2024)
by: Zhang, Odin, et al.
Published: (2024)
DeepRetro: Retrosynthetic Pathway Discovery using Iterative LLM Reasoning
by: Sathyanarayana, Shreyas Vinaya, et al.
Published: (2025)
by: Sathyanarayana, Shreyas Vinaya, et al.
Published: (2025)
Beyond Ensembles: Simulating All-Atom Protein Dynamics in a Learned Latent Space
by: Sengar, Aditya, et al.
Published: (2025)
by: Sengar, Aditya, et al.
Published: (2025)
TAGMol: Target-Aware Gradient-guided Molecule Generation
by: Dorna, Vineeth, et al.
Published: (2024)
by: Dorna, Vineeth, et al.
Published: (2024)
Phenotypic Profile-Informed Generation of Drug-Like Molecules via Dual-Channel Variational Autoencoders
by: Liu, Hui, et al.
Published: (2025)
by: Liu, Hui, et al.
Published: (2025)
Multimodal Large Language Models for Inverse Molecular Design with Retrosynthetic Planning
by: Liu, Gang, et al.
Published: (2024)
by: Liu, Gang, et al.
Published: (2024)
OmniESI: A unified framework for enzyme-substrate interaction prediction with progressive conditional deep learning
by: Nie, Zhiwei, et al.
Published: (2025)
by: Nie, Zhiwei, et al.
Published: (2025)
PepTune: De Novo Generation of Therapeutic Peptides with Multi-Objective-Guided Discrete Diffusion
by: Tang, Sophia, et al.
Published: (2024)
by: Tang, Sophia, et al.
Published: (2024)
HelixFold-Multimer: Elevating Protein Complex Structure Prediction to New Heights
by: Fang, Xiaomin, et al.
Published: (2024)
by: Fang, Xiaomin, et al.
Published: (2024)
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)
Ligand-Conditioned Discrete Diffusion for Protein Sequence-Structure Co-Design
by: Wei, Chen, et al.
Published: (2026)
by: Wei, Chen, et al.
Published: (2026)
PepINVENT: Generative peptide design beyond the natural amino acids
by: Geylan, Gökçe, et al.
Published: (2024)
by: Geylan, Gökçe, et al.
Published: (2024)
TEMPO: Temporal Multi-scale Autoregressive Generation of Protein Conformational Ensembles
by: Xu, Yaoyao, et al.
Published: (2025)
by: Xu, Yaoyao, et al.
Published: (2025)
CONFIDE: Hallucination Assessment for Reliable Biomolecular Structure Prediction and Design
by: Gao, Zijun, et al.
Published: (2025)
by: Gao, Zijun, et al.
Published: (2025)
MuCO: Generative Peptide Cyclization Empowered by Multi-stage Conformation Optimization
by: Wang, Yitian, et al.
Published: (2026)
by: Wang, Yitian, et al.
Published: (2026)
MODA: A Unified 3D Diffusion Framework for Multi-Task Target-Aware Molecular Generation
by: Xu, Dong, et al.
Published: (2025)
by: Xu, Dong, et al.
Published: (2025)
Conditioned Generative Modeling of Molecular Glues: A Realistic AI Approach for Synthesizable Drug-like Molecules
by: Islam, Naeyma N., et al.
Published: (2026)
by: Islam, Naeyma N., et al.
Published: (2026)
PharmAgents: Building a Virtual Pharma with Large Language Model Agents
by: Gao, Bowen, et al.
Published: (2025)
by: Gao, Bowen, et al.
Published: (2025)
Controlling Repetition in Protein Language Models
by: Zhang, Jiahao, et al.
Published: (2026)
by: Zhang, Jiahao, et al.
Published: (2026)
Exploring the Potential of Large Language Models in Graph Generation
by: Yao, Yang, et al.
Published: (2024)
by: Yao, Yang, et al.
Published: (2024)
Scalable and Cost-Efficient de Novo Template-Based Molecular Generation
by: Gaiński, Piotr, et al.
Published: (2025)
by: Gaiński, Piotr, et al.
Published: (2025)
Reaction-conditioned De Novo Enzyme Design with GENzyme
by: Hua, Chenqing, et al.
Published: (2024)
by: Hua, Chenqing, et al.
Published: (2024)
GenShin:geometry-enhanced structural graph embodies binding pose can better predicting compound-protein interaction affinity
by: Zhu, Pingfei, et al.
Published: (2025)
by: Zhu, Pingfei, et al.
Published: (2025)
Probe Before You Edit: Probing-Guided Molecular Optimization for LLM Agents in Structure-Based Drug Design
by: Yang, Zaifei, et al.
Published: (2026)
by: Yang, Zaifei, et al.
Published: (2026)
Kirigami: large convolutional kernels improve deep learning-based RNA secondary structure prediction
by: Harary, Marc, et al.
Published: (2024)
by: Harary, Marc, et al.
Published: (2024)
From Sentences to Sequences: Rethinking Languages in Biological System
by: Liu, Ke, et al.
Published: (2025)
by: Liu, Ke, et al.
Published: (2025)
DualEquiNet: A Dual-Space Hierarchical Equivariant Network for Large Biomolecules
by: Xu, Junjie, et al.
Published: (2025)
by: Xu, Junjie, et al.
Published: (2025)
MoleCode unlocks structural intelligence in large language models
by: Yan, Zhiyuan, et al.
Published: (2026)
by: Yan, Zhiyuan, et al.
Published: (2026)
Generative AI for Controllable Protein Sequence Design: A Survey
by: Zhu, Yiheng, et al.
Published: (2024)
by: Zhu, Yiheng, et al.
Published: (2024)
End-to-End Reverse Screening Identifies Protein Targets of Small Molecules Using HelixFold3
by: Xu, Shengjie, et al.
Published: (2026)
by: Xu, Shengjie, et al.
Published: (2026)
TaxDiff: Taxonomic-Guided Diffusion Model for Protein Sequence Generation
by: Zongying, Lin, et al.
Published: (2024)
by: Zongying, Lin, et al.
Published: (2024)
MolTextNet: A Two-Million Molecule-Text Dataset for Multimodal Molecular Learning
by: Zhu, Yihan, et al.
Published: (2025)
by: Zhu, Yihan, et al.
Published: (2025)
Dynamic PDB: A New Dataset and a SE(3) Model Extension by Integrating Dynamic Behaviors and Physical Properties in Protein Structures
by: Liu, Ce, et al.
Published: (2024)
by: Liu, Ce, et al.
Published: (2024)
HelixDesign-Antibody: A Scalable Production-Grade Platform for Antibody Design Built on HelixFold3
by: Gao, Jie, et al.
Published: (2025)
by: Gao, Jie, et al.
Published: (2025)
DEL-Ranking: Ranking-Correction Denoising Framework for Elucidating Molecular Affinities in DNA-Encoded Libraries
by: Cao, Hanqun, et al.
Published: (2024)
by: Cao, Hanqun, et al.
Published: (2024)
CreoPep: A Universal Deep Learning Framework for Target-Specific Peptide Design and Optimization
by: Ge, Cheng, et al.
Published: (2025)
by: Ge, Cheng, et al.
Published: (2025)
Models Matter: The Impact of Single-Step Retrosynthesis on Synthesis Planning
by: Torren-Peraire, Paula, et al.
Published: (2023)
by: Torren-Peraire, Paula, et al.
Published: (2023)
Similar Items
-
BioMiner: A Multi-modal System for Automated Mining of Protein-Ligand Bioactivity Data from Literature
by: Yan, Jiaxian, et al.
Published: (2026) -
Torsion-Space Diffusion for Protein Backbone Generation with Geometric Refinement
by: Singh, Lakshaditya, et al.
Published: (2025) -
Empower Structure-Based Molecule Optimization with Gradient Guided Bayesian Flow Networks
by: Qiu, Keyue, et al.
Published: (2024) -
Deep Lead Optimization: Leveraging Generative AI for Structural Modification
by: Zhang, Odin, et al.
Published: (2024) -
DeepRetro: Retrosynthetic Pathway Discovery using Iterative LLM Reasoning
by: Sathyanarayana, Shreyas Vinaya, et al.
Published: (2025)