Quantum-Inspired Machine Learning for Molecular Docking
Fuente:
arXiv
Saved in:
| Main Authors: | Shu, Runqiu, Liu, Bowen, Xiong, Zhaoping, Cui, Xiaopeng, Li, Yunting, Cui, Wei, Yung, Man-Hong, Qiao, Nan |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Quantum molecular docking with quantum-inspired algorithm
by: Li, Yunting, et al.
Published: (2024)
by: Li, Yunting, et al.
Published: (2024)
Efficient molecular conformation generation with quantum-inspired algorithm
by: Li, Yunting, et al.
Published: (2024)
by: Li, Yunting, et al.
Published: (2024)
Variational Quantum Circuits Enhanced Generative Adversarial Network
by: Shu, Runqiu, et al.
Published: (2024)
by: Shu, Runqiu, et al.
Published: (2024)
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)
Molecular Dynamics and Machine Learning Unlock Possibilities in Beauty Design -- A Perspective
by: Xu, Yuzhi, et al.
Published: (2024)
by: Xu, Yuzhi, et al.
Published: (2024)
SMILES-Inspired Transfer Learning for Quantum Operators in Generative Quantum Eigensolver
by: Yin, Zhi, et al.
Published: (2025)
by: Yin, Zhi, et al.
Published: (2025)
Pre-training with Fractional Denoising to Enhance Molecular Property Prediction
by: Ni, Yuyan, et al.
Published: (2024)
by: Ni, Yuyan, et al.
Published: (2024)
MolFusion: Multimodal Fusion Learning for Molecular Representations via Multi-granularity Views
by: Cai, Muzhen, et al.
Published: (2024)
by: Cai, Muzhen, et al.
Published: (2024)
Infrared Spectra Prediction for Diazo Groups Utilizing a Machine Learning Approach with Structural Attention Mechanism
by: Liu, Chengchun, et al.
Published: (2024)
by: Liu, Chengchun, et al.
Published: (2024)
QuantumChem-200K: A Large-Scale Open Organic Molecular Dataset for Quantum-Chemistry Property Screening and Language Model Benchmarking
by: Zeng, Yinqi, et al.
Published: (2025)
by: Zeng, Yinqi, et al.
Published: (2025)
AIM: Adaptive Intervention for Deep Multi-task Learning of Molecular Properties
by: Minot, Mason, et al.
Published: (2025)
by: Minot, Mason, et al.
Published: (2025)
Conditional Normalizing Flows for Active Learning of Coarse-Grained Molecular Representations
by: Schopmans, Henrik, et al.
Published: (2024)
by: Schopmans, Henrik, et al.
Published: (2024)
Intelligent Chemical Purification Technique Based on Machine Learning
by: Wu, Wenchao, et al.
Published: (2024)
by: Wu, Wenchao, et al.
Published: (2024)
Projected Hessian Learning: Fast Curvature Supervision for Accurate Machine-Learning Interatomic Potentials
by: Rodriguez, Austin, et al.
Published: (2026)
by: Rodriguez, Austin, et al.
Published: (2026)
DeepMech: A Machine Learning Framework for Chemical Reaction Mechanism Prediction
by: Das, Manajit, et al.
Published: (2025)
by: Das, Manajit, et al.
Published: (2025)
MoleculeCLA: Rethinking Molecular Benchmark via Computational Ligand-Target Binding Analysis
by: Feng, Shikun, et al.
Published: (2024)
by: Feng, Shikun, 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)
Electron-Informed Coarse-Graining Molecular Representation Learning for Real-World Molecular Physics
by: Na, Gyoung S., et al.
Published: (2026)
by: Na, Gyoung S., et al.
Published: (2026)
Improving Molecular Force Fields with Minimal Temporal Information
by: Mollahosseini, Ali, et al.
Published: (2026)
by: Mollahosseini, Ali, et al.
Published: (2026)
Unraveling Molecular Structure: A Multimodal Spectroscopic Dataset for Chemistry
by: Alberts, Marvin, et al.
Published: (2024)
by: Alberts, Marvin, et al.
Published: (2024)
Ensemble Model With Bert,Roberta and Xlnet For Molecular property prediction
by: Hu, Junling
Published: (2024)
by: Hu, Junling
Published: (2024)
Automated Molecular Concept Generation and Labeling with Large Language Models
by: Zhang, Zimin, et al.
Published: (2024)
by: Zhang, Zimin, et al.
Published: (2024)
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)
Artificial Intelligence for Direct Prediction of Molecular Dynamics Across Chemical Space
by: Ge, Fuchun, et al.
Published: (2025)
by: Ge, Fuchun, et al.
Published: (2025)
Generative Modeling Enables Molecular Structure Retrieval from Coulomb Explosion Imaging
by: Li, Xiang, et al.
Published: (2025)
by: Li, Xiang, et al.
Published: (2025)
QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules
by: Yu, Haiyang, et al.
Published: (2023)
by: Yu, Haiyang, et al.
Published: (2023)
Tokenization for Molecular Foundation Models
by: Wadell, Alexius, et al.
Published: (2024)
by: Wadell, Alexius, et al.
Published: (2024)
Machine learning meets mass spectrometry: a focused perspective
by: Boiko, Daniil A., et al.
Published: (2024)
by: Boiko, Daniil A., et al.
Published: (2024)
MolSculpt: Sculpting 3D Molecular Geometries from Chemical Syntax
by: Chen, Zhanpeng, et al.
Published: (2025)
by: Chen, Zhanpeng, et al.
Published: (2025)
FragNet: A Graph Neural Network for Molecular Property Prediction with Four Levels of Interpretability
by: Panapitiya, Gihan, et al.
Published: (2024)
by: Panapitiya, Gihan, et al.
Published: (2024)
TransPeakNet: Solvent-Aware 2D NMR Prediction via Multi-Task Pre-Training and Unsupervised Learning
by: Li, Yunrui, et al.
Published: (2024)
by: Li, Yunrui, et al.
Published: (2024)
Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonians for Molecular Systems
by: Li, Yunyang, et al.
Published: (2025)
by: Li, Yunyang, et al.
Published: (2025)
HybridLinker: Topology-Guided Posterior Sampling for Enhanced Diversity and Validity in 3D Molecular Linker Generation
by: Hwang, Minyeong, et al.
Published: (2025)
by: Hwang, Minyeong, et al.
Published: (2025)
GLaD: Synergizing Molecular Graphs and Language Descriptors for Enhanced Power Conversion Efficiency Prediction in Organic Photovoltaic Devices
by: Nguyen, Thao, et al.
Published: (2024)
by: Nguyen, Thao, et al.
Published: (2024)
MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra
by: Wang, Liang, et al.
Published: (2025)
by: Wang, Liang, et al.
Published: (2025)
Equivariant Blurring Diffusion for Hierarchical Molecular Conformer Generation
by: Park, Jiwoong, et al.
Published: (2024)
by: Park, Jiwoong, et al.
Published: (2024)
Superior Molecular Representations from Intermediate Encoder Layers
by: Pinto, Luis
Published: (2025)
by: Pinto, Luis
Published: (2025)
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)
Diffusion-Driven Generative Framework for Molecular Conformation Prediction
by: Yang, Bobin, et al.
Published: (2023)
by: Yang, Bobin, et al.
Published: (2023)
From Evaluation to Design: Using Potential Energy Surface Smoothness Metrics to Guide Machine Learning Interatomic Potential Architectures
by: Liu, Ryan, et al.
Published: (2026)
by: Liu, Ryan, et al.
Published: (2026)
Similar Items
-
Quantum molecular docking with quantum-inspired algorithm
by: Li, Yunting, et al.
Published: (2024) -
Efficient molecular conformation generation with quantum-inspired algorithm
by: Li, Yunting, et al.
Published: (2024) -
Variational Quantum Circuits Enhanced Generative Adversarial Network
by: Shu, Runqiu, et al.
Published: (2024) -
Re-Dock: Towards Flexible and Realistic Molecular Docking with Diffusion Bridge
by: Huang, Yufei, et al.
Published: (2024) -
Molecular Dynamics and Machine Learning Unlock Possibilities in Beauty Design -- A Perspective
by: Xu, Yuzhi, et al.
Published: (2024)