Generative Artificial Intelligence for Navigating Synthesizable Chemical Space
Fuente:
arXiv
Saved in:
| Main Authors: | Gao, Wenhao, Luo, Shitong, Coley, Connor W. |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Efficient and Programmable Exploration of Synthesizable Chemical Space
by: Luo, Shitong, et al.
Published: (2025)
by: Luo, Shitong, et al.
Published: (2025)
Revealing the Relationship Between Publication Bias and Chemical Reactivity with Contrastive Learning
by: Gao, Wenhao, et al.
Published: (2024)
by: Gao, Wenhao, et al.
Published: (2024)
Procedural Synthesis of Synthesizable Molecules
by: Sun, Michael, et al.
Published: (2024)
by: Sun, Michael, et al.
Published: (2024)
RGFN: Synthesizable Molecular Generation Using GFlowNets
by: Koziarski, Michał, et al.
Published: (2024)
by: Koziarski, Michał, et al.
Published: (2024)
Text-guided Diffusion Model for 3D Molecule Generation
by: Luo, Yanchen, et al.
Published: (2024)
by: Luo, Yanchen, et al.
Published: (2024)
Equivariant Blurring Diffusion for Hierarchical Molecular Conformer Generation
by: Park, Jiwoong, et al.
Published: (2024)
by: Park, Jiwoong, et al.
Published: (2024)
Diffusion-Driven Generative Framework for Molecular Conformation Prediction
by: Yang, Bobin, et al.
Published: (2023)
by: Yang, Bobin, et al.
Published: (2023)
Unified Generative Modeling of 3D Molecules via Bayesian Flow Networks
by: Song, Yuxuan, et al.
Published: (2024)
by: Song, Yuxuan, et al.
Published: (2024)
Multi-objective fluorescent molecule design with a data-physics dual-driven generative framework
by: Li, Yanheng, et al.
Published: (2026)
by: Li, Yanheng, et al.
Published: (2026)
Re-Dock: Towards Flexible and Realistic Molecular Docking with Diffusion Bridge
by: Huang, Yufei, et al.
Published: (2024)
by: Huang, Yufei, et al.
Published: (2024)
Pre-trained Molecular Language Models with Random Functional Group Masking
by: Peng, Tianhao, et al.
Published: (2024)
by: Peng, Tianhao, et al.
Published: (2024)
Tokenization for Molecular Foundation Models
by: Wadell, Alexius, et al.
Published: (2024)
by: Wadell, Alexius, et al.
Published: (2024)
REBIND: Enhancing ground-state molecular conformation via force-based graph rewiring
by: Kim, Taewon, et al.
Published: (2024)
by: Kim, Taewon, et al.
Published: (2024)
ControlMol: Adding Substructure Control To Molecule Diffusion Models
by: Zhengyang, Qi, et al.
Published: (2024)
by: Zhengyang, Qi, et al.
Published: (2024)
WGFormer: An SE(3)-Transformer Driven by Wasserstein Gradient Flows for Molecular Ground-State Conformation Prediction
by: Wang, Fanmeng, et al.
Published: (2024)
by: Wang, Fanmeng, et al.
Published: (2024)
Two-Stage Pretraining for Molecular Property Prediction in the Wild
by: Wijaya, Kevin Tirta, et al.
Published: (2024)
by: Wijaya, Kevin Tirta, et al.
Published: (2024)
GraphBPE: Molecular Graphs Meet Byte-Pair Encoding
by: Shen, Yuchen, et al.
Published: (2024)
by: Shen, Yuchen, et al.
Published: (2024)
Mol-LLM: Multimodal Generalist Molecular LLM with Improved Graph Utilization
by: Lee, Chanhui, et al.
Published: (2025)
by: Lee, Chanhui, et al.
Published: (2025)
MultiModal-Learning for Predicting Molecular Properties: A Framework Based on Image and Graph Structures
by: Wang, Zhuoyuan, et al.
Published: (2023)
by: Wang, Zhuoyuan, et al.
Published: (2023)
ToxBench: A Binding Affinity Prediction Benchmark with AB-FEP-Calculated Labels for Human Estrogen Receptor Alpha
by: Liu, Meng, et al.
Published: (2025)
by: Liu, Meng, et al.
Published: (2025)
Superior Molecular Representations from Intermediate Encoder Layers
by: Pinto, Luis
Published: (2025)
by: Pinto, Luis
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)
ChemEval: A Comprehensive Multi-Level Chemical Evaluation for Large Language Models
by: Huang, Yuqing, et al.
Published: (2024)
by: Huang, Yuqing, et al.
Published: (2024)
General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug Design
by: Jian, Yue, et al.
Published: (2024)
by: Jian, Yue, et al.
Published: (2024)
Transfer Learning across Different Chemical Domains: Virtual Screening of Organic Materials with Deep Learning Models Pretrained on Small Molecule and Chemical Reaction Data
by: Zhang, Chengwei, et al.
Published: (2023)
by: Zhang, Chengwei, et al.
Published: (2023)
LICO: Large Language Models for In-Context Molecular Optimization
by: Nguyen, Tung, et al.
Published: (2024)
by: Nguyen, Tung, et al.
Published: (2024)
Molecular Graph Representation Learning Integrating Large Language Models with Domain-specific Small Models
by: Zhang, Tianyu, et al.
Published: (2024)
by: Zhang, Tianyu, et al.
Published: (2024)
Language models in molecular discovery
by: Janakarajan, Nikita, et al.
Published: (2023)
by: Janakarajan, Nikita, et al.
Published: (2023)
Expanding Chemical Representation with k-mers and Fragment-based Fingerprints for Molecular Fingerprinting
by: Ali, Sarwan, et al.
Published: (2024)
by: Ali, Sarwan, et al.
Published: (2024)
Deep Geometry Handling and Fragment-wise Molecular 3D Graph Generation
by: Zhang, Odin, et al.
Published: (2024)
by: Zhang, Odin, et al.
Published: (2024)
Sculpting Molecules in Text-3D Space: A Flexible Substructure Aware Framework for Text-Oriented Molecular Optimization
by: Zhang, Kaiwei, et al.
Published: (2024)
by: Zhang, Kaiwei, et al.
Published: (2024)
A Transformer Based Generative Chemical Language AI Model for Structural Elucidation of Organic Compounds
by: Tan, Xiaofeng
Published: (2024)
by: Tan, Xiaofeng
Published: (2024)
GP-MoLFormer: A Foundation Model For Molecular Generation
by: Ross, Jerret, et al.
Published: (2024)
by: Ross, Jerret, et al.
Published: (2024)
Training-Free Guidance for Discrete Diffusion Models for Molecular Generation
by: Kerby, Thomas J., et al.
Published: (2024)
by: Kerby, Thomas J., et al.
Published: (2024)
EquiBoost: An Equivariant Boosting Approach to Molecular Conformation Generation
by: Yang, Yixuan, et al.
Published: (2025)
by: Yang, Yixuan, et al.
Published: (2025)
Pre-training of Molecular GNNs via Conditional Boltzmann Generator
by: Koge, Daiki, et al.
Published: (2023)
by: Koge, Daiki, et al.
Published: (2023)
Instruction-Based Molecular Graph Generation with Unified Text-Graph Diffusion Model
by: Xiang, Yuran, et al.
Published: (2024)
by: Xiang, Yuran, et al.
Published: (2024)
Guided Multi-objective Generative AI to Enhance Structure-based Drug Design
by: Kadan, Amit, et al.
Published: (2024)
by: Kadan, Amit, et al.
Published: (2024)
Human-level molecular optimization driven by mol-gene evolution
by: Fang, Jiebin, et al.
Published: (2024)
by: Fang, Jiebin, et al.
Published: (2024)
Distributional Priors Guided Diffusion for Generating 3D Molecules in Low Data Regimes
by: Hong, Haokai, et al.
Published: (2024)
by: Hong, Haokai, et al.
Published: (2024)
Similar Items
-
Efficient and Programmable Exploration of Synthesizable Chemical Space
by: Luo, Shitong, et al.
Published: (2025) -
Revealing the Relationship Between Publication Bias and Chemical Reactivity with Contrastive Learning
by: Gao, Wenhao, et al.
Published: (2024) -
Procedural Synthesis of Synthesizable Molecules
by: Sun, Michael, et al.
Published: (2024) -
RGFN: Synthesizable Molecular Generation Using GFlowNets
by: Koziarski, Michał, et al.
Published: (2024) -
Text-guided Diffusion Model for 3D Molecule Generation
by: Luo, Yanchen, et al.
Published: (2024)