Chemistry-Enhanced Diffusion-Based Framework for Small-to-Large Molecular Conformation Generation
Fuente:
arXiv
Saved in:
| Main Authors: | Zhu, Yifei, Zhang, Jiahui, Peng, Jiawei, Li, Mengge, Xu, Chao, Lan, Zhenggang |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
QCDGE database, Quantum Chemistry Database with Ground- and Excited-state Properties of 450 Kilo Molecules
by: Zhu, Yifei, et al.
Published: (2024)
by: Zhu, Yifei, et al.
Published: (2024)
An Automated Framework for Analyzing Structural Evolution in On-the-fly Non-adiabatic Molecular Dynamics Using Autoencoder and Multiple Molecular Descriptors
by: Liu, Hangxu, et al.
Published: (2025)
by: Liu, Hangxu, et al.
Published: (2025)
Diffusion-Driven Generative Framework for Molecular Conformation Prediction
by: Yang, Bobin, et al.
Published: (2023)
by: Yang, Bobin, et al.
Published: (2023)
A quantum chemistry dataset containing ground-state and conical-intersection structures of 260k molecules
by: Zhang, Jiahui, et al.
Published: (2026)
by: Zhang, Jiahui, et al.
Published: (2026)
Bridging Visual Intuition and Chemical Expertise: An Autonomous Analysis Framework for Nonadiabatic Dynamics Simulations via Mentor-Engineer-Student Collaboration
by: Zhu, Yifei, et al.
Published: (2025)
by: Zhu, Yifei, 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)
The photodissociation dynamics and ultrafast electron diffraction image of cyclobutanone from the surface hopping dynamics simulation
by: Peng, Jiawei, et al.
Published: (2024)
by: Peng, Jiawei, 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)
Efficient Molecular Conformer Generation with SO(3)-Averaged Flow Matching and Reflow
by: Cao, Zhonglin, et al.
Published: (2025)
by: Cao, Zhonglin, et al.
Published: (2025)
Enhancing Diffusion-Based Sampling with Molecular Collective Variables
by: Nam, Juno, et al.
Published: (2025)
by: Nam, Juno, et al.
Published: (2025)
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)
Enhanced Battery Capacity Estimation in Data-Limited Scenarios through Swarm Learning
by: Zhang, Jiawei, et al.
Published: (2025)
by: Zhang, Jiawei, et al.
Published: (2025)
EquiFlow: Equivariant Conditional Flow Matching with Optimal Transport for 3D Molecular Conformation Prediction
by: Tian, Qingwen, et al.
Published: (2024)
by: Tian, Qingwen, et al.
Published: (2024)
MACE-POLAR-1: A Polarisable Electrostatic Foundation Model for Molecular Chemistry
by: Batatia, Ilyes, et al.
Published: (2026)
by: Batatia, Ilyes, et al.
Published: (2026)
Latent Diffusion-Based 3D Molecular Recovery from Vibrational Spectra
by: Wu, Wenjin, et al.
Published: (2026)
by: Wu, Wenjin, et al.
Published: (2026)
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)
MUBen: Benchmarking the Uncertainty of Molecular Representation Models
by: Li, Yinghao, et al.
Published: (2023)
by: Li, Yinghao, et al.
Published: (2023)
Swallowing the Bitter Pill: Simplified Scalable Conformer Generation
by: Wang, Yuyang, et al.
Published: (2023)
by: Wang, Yuyang, et al.
Published: (2023)
Ultrafast Excited-State Energy Transfer in Phenylene Ethynylene Dendrimer: Quantum Dynamics with Tensor Network Method
by: Liu, Sisi, et al.
Published: (2024)
by: Liu, Sisi, et al.
Published: (2024)
Transfer Learning for Molecular Property Predictions from Small Data Sets
by: Kirschbaum, Thorren, et al.
Published: (2024)
by: Kirschbaum, Thorren, 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)
Automated Molecular Concept Generation and Labeling with Large Language Models
by: Zhang, Zimin, et al.
Published: (2024)
by: Zhang, Zimin, et al.
Published: (2024)
Mol-LLaMA: Towards General Understanding of Molecules in Large Molecular Language Model
by: Kim, Dongki, et al.
Published: (2025)
by: Kim, Dongki, et al.
Published: (2025)
Generating Cyclic Conformers with Flow Matching in Cremer-Pople Coordinates
by: Schaufelberger, Luca, et al.
Published: (2026)
by: Schaufelberger, Luca, 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)
Energy-Guided Generative Modeling for Low-Energy Molecular Structure Discovery
by: Xu, Guikun, et al.
Published: (2025)
by: Xu, Guikun, et al.
Published: (2025)
Data-Driven Parametrization of Molecular Mechanics Force Fields for Expansive Chemical Space Coverage
by: Zheng, Tianze, et al.
Published: (2024)
by: Zheng, Tianze, et al.
Published: (2024)
Large-Scale Knowledge Integration for Enhanced Molecular Property Prediction
by: Ghunaim, Yasir, et al.
Published: (2024)
by: Ghunaim, Yasir, et al.
Published: (2024)
A Reinforcement Learning-Driven Transformer GAN for Molecular Generation
by: Li, Chen, et al.
Published: (2025)
by: Li, Chen, 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)
NMIRacle: Multi-modal Generative Molecular Elucidation from IR and NMR Spectra
by: Ottomano, Federico, et al.
Published: (2025)
by: Ottomano, Federico, et al.
Published: (2025)
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)
A Bayesian Flow Network Framework for Chemistry Tasks
by: Tao, Nianze, et al.
Published: (2024)
by: Tao, Nianze, et al.
Published: (2024)
Evaluating the Progression of Large Language Model Capabilities for Small-Molecule Drug Design
by: Chennakesavalu, Shriram, et al.
Published: (2026)
by: Chennakesavalu, Shriram, et al.
Published: (2026)
MOL-Mamba: Enhancing Molecular Representation with Structural & Electronic Insights
by: Hu, Jingjing, et al.
Published: (2024)
by: Hu, Jingjing, et al.
Published: (2024)
Zero Shot Molecular Generation via Similarity Kernels
by: Elijošius, Rokas, et al.
Published: (2024)
by: Elijošius, Rokas, 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)
Uni-Mol3: A Multi-Molecular Foundation Model for Advancing Organic Reaction Modeling
by: Wu, Lirong, et al.
Published: (2025)
by: Wu, Lirong, et al.
Published: (2025)
Gradual Optimization Learning for Conformational Energy Minimization
by: Tsypin, Artem, et al.
Published: (2023)
by: Tsypin, Artem, et al.
Published: (2023)
ChemKANs for Combustion Chemistry Modeling and Acceleration
by: Koenig, Benjamin C., et al.
Published: (2025)
by: Koenig, Benjamin C., et al.
Published: (2025)
Similar Items
-
QCDGE database, Quantum Chemistry Database with Ground- and Excited-state Properties of 450 Kilo Molecules
by: Zhu, Yifei, et al.
Published: (2024) -
An Automated Framework for Analyzing Structural Evolution in On-the-fly Non-adiabatic Molecular Dynamics Using Autoencoder and Multiple Molecular Descriptors
by: Liu, Hangxu, et al.
Published: (2025) -
Diffusion-Driven Generative Framework for Molecular Conformation Prediction
by: Yang, Bobin, et al.
Published: (2023) -
A quantum chemistry dataset containing ground-state and conical-intersection structures of 260k molecules
by: Zhang, Jiahui, et al.
Published: (2026) -
Bridging Visual Intuition and Chemical Expertise: An Autonomous Analysis Framework for Nonadiabatic Dynamics Simulations via Mentor-Engineer-Student Collaboration
by: Zhu, Yifei, et al.
Published: (2025)