Electron-Informed Coarse-Graining Molecular Representation Learning for Real-World Molecular Physics
Fuente:
arXiv
Saved in:
| Main Authors: | Na, Gyoung S., Park, Chanyoung |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
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)
Operator Forces For Coarse-Grained Molecular Dynamics
by: Klein, Leon, et al.
Published: (2025)
by: Klein, Leon, et al.
Published: (2025)
Machine Collective Intelligence for Explainable Scientific Discovery
by: Na, Gyoung S., et al.
Published: (2026)
by: Na, Gyoung S., et al.
Published: (2026)
Hessian Matching for Machine-Learned Coarse-Grained Molecular Dynamics
by: Murdeshwar, Sanya, et al.
Published: (2026)
by: Murdeshwar, Sanya, et al.
Published: (2026)
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)
Consistent Sampling and Simulation: Molecular Dynamics with Energy-Based Diffusion Models
by: Plainer, Michael, et al.
Published: (2025)
by: Plainer, Michael, et al.
Published: (2025)
Quantum-Inspired Machine Learning for Molecular Docking
by: Shu, Runqiu, et al.
Published: (2024)
by: Shu, Runqiu, et al.
Published: (2024)
Energy-Based Coarse-Graining in Molecular Dynamics: A Flow-Based Framework without Data
by: Stupp, Maximilian, et al.
Published: (2025)
by: Stupp, Maximilian, et al.
Published: (2025)
Superior Molecular Representations from Intermediate Encoder Layers
by: Pinto, Luis
Published: (2025)
by: Pinto, Luis
Published: (2025)
Equivariant Blurring Diffusion for Hierarchical Molecular Conformer Generation
by: Park, Jiwoong, et al.
Published: (2024)
by: Park, Jiwoong, et al.
Published: (2024)
Teaching Molecular Dynamics to a Non-Autoregressive Ionic Transport Predictor
by: Kim, Jiyeon, et al.
Published: (2026)
by: Kim, Jiyeon, et al.
Published: (2026)
EDBench: Large-Scale Electron Density Data for Molecular Modeling
by: Xiang, Hongxin, et al.
Published: (2025)
by: Xiang, Hongxin, 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)
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)
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)
Pre-training with Fractional Denoising to Enhance Molecular Property Prediction
by: Ni, Yuyan, et al.
Published: (2024)
by: Ni, Yuyan, et al.
Published: (2024)
2DNMRGym: An Annotated Experimental Dataset for Atom-Level Molecular Representation Learning in 2D NMR via Surrogate Supervision
by: Li, Yunrui, et al.
Published: (2025)
by: Li, Yunrui, et al.
Published: (2025)
Tokenization for Molecular Foundation Models
by: Wadell, Alexius, et al.
Published: (2024)
by: Wadell, Alexius, 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)
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)
Enhanced Sampling for Efficient Learning of Coarse-Grained Machine Learning Potentials
by: Chen, Weilong, et al.
Published: (2025)
by: Chen, Weilong, 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)
MoleculeCLA: Rethinking Molecular Benchmark via Computational Ligand-Target Binding Analysis
by: Feng, Shikun, et al.
Published: (2024)
by: Feng, Shikun, et al.
Published: (2024)
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)
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)
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)
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)
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)
GraphBPE: Molecular Graphs Meet Byte-Pair Encoding
by: Shen, Yuchen, et al.
Published: (2024)
by: Shen, Yuchen, et al.
Published: (2024)
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)
Molecular Learning Dynamics
by: Gusev, Yaroslav, et al.
Published: (2025)
by: Gusev, Yaroslav, et al.
Published: (2025)
Advancing Universal Deep Learning for Electronic-Structure Hamiltonian Prediction of Materials
by: Yin, Shi, et al.
Published: (2025)
by: Yin, Shi, et al.
Published: (2025)
Learning Non-Local Molecular Interactions via Equivariant Local Representations and Charge Equilibration
by: Fuchs, Paul, et al.
Published: (2025)
by: Fuchs, Paul, et al.
Published: (2025)
Pre-trained Molecular Language Models with Random Functional Group Masking
by: Peng, Tianhao, et al.
Published: (2024)
by: Peng, Tianhao, 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)
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)
Similar Items
-
Conditional Normalizing Flows for Active Learning of Coarse-Grained Molecular Representations
by: Schopmans, Henrik, et al.
Published: (2024) -
Operator Forces For Coarse-Grained Molecular Dynamics
by: Klein, Leon, et al.
Published: (2025) -
Machine Collective Intelligence for Explainable Scientific Discovery
by: Na, Gyoung S., et al.
Published: (2026) -
Hessian Matching for Machine-Learned Coarse-Grained Molecular Dynamics
by: Murdeshwar, Sanya, et al.
Published: (2026) -
MolFusion: Multimodal Fusion Learning for Molecular Representations via Multi-granularity Views
by: Cai, Muzhen, et al.
Published: (2024)