Efficient Molecular Conformer Generation with SO(3)-Averaged Flow Matching and Reflow
Fuente:
arXiv
Saved in:
| Main Authors: | Cao, Zhonglin, Geiger, Mario, Costa, Allan dos Santos, Reidenbach, Danny, Kreis, Karsten, Geffner, Tomas, Pellegrini, Franco, Zhou, Guoqing, Kucukbenli, Emine |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
EquiJump: Protein Dynamics Simulation via SO(3)-Equivariant Stochastic Interpolants
by: Costa, Allan dos Santos, et al.
Published: (2024)
by: Costa, Allan dos Santos, et al.
Published: (2024)
La-Proteina: Atomistic Protein Generation via Partially Latent Flow Matching
by: Geffner, Tomas, et al.
Published: (2025)
by: Geffner, Tomas, et al.
Published: (2025)
Proteina: Scaling Flow-based Protein Structure Generative Models
by: Geffner, Tomas, et al.
Published: (2025)
by: Geffner, Tomas, et al.
Published: (2025)
Consistent Synthetic Sequences Unlock Structural Diversity in Fully Atomistic De Novo Protein Design
by: Reidenbach, Danny, et al.
Published: (2025)
by: Reidenbach, Danny, et al.
Published: (2025)
LATTE: an atomic environment descriptor based on Cartesian tensor contractions
by: Pellegrini, Franco, et al.
Published: (2024)
by: Pellegrini, Franco, et al.
Published: (2024)
Guest Editorial: Special Topic on Software for Atomistic Machine Learning
by: Rupp, Matthias, et al.
Published: (2024)
by: Rupp, Matthias, et al.
Published: (2024)
Scaling Atomistic Protein Binder Design with Generative Pretraining and Test-Time Compute
by: Didi, Kieran, et al.
Published: (2026)
by: Didi, Kieran, et al.
Published: (2026)
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)
Augmenting Molecular Graphs with Geometries via Machine Learning Interatomic Potentials
by: Fu, Cong, et al.
Published: (2025)
by: Fu, Cong, 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)
Generating Cyclic Conformers with Flow Matching in Cremer-Pople Coordinates
by: Schaufelberger, Luca, et al.
Published: (2026)
by: Schaufelberger, Luca, et al.
Published: (2026)
On Boltzmann Averaging in Ab Initio Thermodynamics
by: Heenen, Hendrik H., et al.
Published: (2025)
by: Heenen, Hendrik H., et al.
Published: (2025)
PropMolFlow: Property-Guided Molecule Generation with Geometry-Complete Flow Matching
by: Zeng, Cheng, et al.
Published: (2025)
by: Zeng, Cheng, et al.
Published: (2025)
Maximum Diminished Sombor Index of Molecular Trees with a Perfect Matching
by: Guo, Fei, et al.
Published: (2025)
by: Guo, Fei, et al.
Published: (2025)
The Association of Zn$^{2+}$-SO$_4^{2-}$ and Mg$^{2+}$-SO$_4^{2-}$ in Aqueous MgSO$_4$/ZnSO$_4$ Hybrid Electrolytes: Insights from All-Atom Molecular Dynamics Simulations Molecular Dynamics Simulations
by: Dixit, Mayank, et al.
Published: (2024)
by: Dixit, Mayank, et al.
Published: (2024)
Resonant Coupling Between Electromagnetic Waves and Protein Conformational Dynamics Revealed by Molecular Dynamics Simulations
by: Chen, Jiafei, et al.
Published: (2026)
by: Chen, Jiafei, et al.
Published: (2026)
Kernel-based Minimal Distributed Charges: A Conformationally Dependent ESP-Model for Molecular Simulations
by: Boittier, Eric, et al.
Published: (2024)
by: Boittier, Eric, et al.
Published: (2024)
FlowBack-Adjoint: Physics-Aware and Energy-Guided Conditional Flow-Matching for All-Atom Protein Backmapping
by: Berlaga, Alex, et al.
Published: (2025)
by: Berlaga, Alex, et al.
Published: (2025)
Microscopic Theory, Analysis, and Interpretation of Conductance Histograms in Molecular Junctions
by: Mejía, Leopoldo, et al.
Published: (2023)
by: Mejía, Leopoldo, et al.
Published: (2023)
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)
Stiefel Flow Matching for Moment-Constrained Structure Elucidation
by: Cheng, Austin, et al.
Published: (2024)
by: Cheng, Austin, 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)
Chemistry-Enhanced Diffusion-Based Framework for Small-to-Large Molecular Conformation Generation
by: Zhu, Yifei, et al.
Published: (2025)
by: Zhu, Yifei, et al.
Published: (2025)
Conformal Coordinates for Molecular Geometry: from 3D to 5D
by: Camargo, Jesus, et al.
Published: (2024)
by: Camargo, Jesus, et al.
Published: (2024)
PackFlow: Generative Molecular Crystal Structure Prediction via Reinforcement Learning Alignment
by: Subramanian, Akshay, et al.
Published: (2026)
by: Subramanian, Akshay, et al.
Published: (2026)
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)
Integrated Dynamic Simulation and Control Strategy Optimization in Rectisol Gas Purification Systems
by: Chao Ren, et al.
Published: (2025)
by: Chao Ren, et al.
Published: (2025)
Effect of non‐ionic frothers on bubble characteristics in flotation: a review
by: Gaochao Pan, et al.
Published: (2024)
by: Gaochao Pan, et al.
Published: (2024)
Impact of dual nitrification on denitrification potential and process configuration at elevated temperatures – experimental appraisal and modeling
by: Didem Güven, et al.
Published: (2025)
by: Didem Güven, et al.
Published: (2025)
Exchange-Correlation Potentials and Energy Densities through Orbital Averaging and Aufbau Integration
by: Khanna, Vaibhav, et al.
Published: (2025)
by: Khanna, Vaibhav, et al.
Published: (2025)
A mesoscale model for quantitative phospholipid monolayer simulations at the air-water interface
by: Zhu, Yongzheng, et al.
Published: (2021)
by: Zhu, Yongzheng, et al.
Published: (2021)
Theoretical insights into photo‐induced behaviors associated solvent polarity effects for HDMTP fluorophore: A TDDFT study
by: Xiangyi Luo, et al.
Published: (2025)
by: Xiangyi Luo, et al.
Published: (2025)
Generalized Flow Matching for Transition Dynamics Modeling
by: Wang, Haibo, et al.
Published: (2024)
by: Wang, Haibo, et al.
Published: (2024)
Hessian Matching for Machine-Learned Coarse-Grained Molecular Dynamics
by: Murdeshwar, Sanya, et al.
Published: (2026)
by: Murdeshwar, Sanya, et al.
Published: (2026)
The Hydrodynamic Simulation Characteristics of Droplet Flow of H2SO4/C4 System in a Mini‐Channel
by: Yousong Zheng, et al.
Published: (2025)
by: Yousong Zheng, et al.
Published: (2025)
Analytical Nuclear Gradients for State-Averaged Configuration Interaction Singles Variants: Application to Conical Intersections
by: Tsuchimochi, Takashi
Published: (2026)
by: Tsuchimochi, Takashi
Published: (2026)
Semiclassical Nonadiabatic Molecular Dynamics for Molecular Exciton-Polaritons
by: Li, Xinyang, et al.
Published: (2024)
by: Li, Xinyang, et al.
Published: (2024)
Coupling-Constant Averaged Exchange-Correlation Hole for He, Li, Be, N, Ne Atoms from CCSD
by: Hou, Lin, et al.
Published: (2024)
by: Hou, Lin, et al.
Published: (2024)
Nano-Scale Manipulation of Single-Molecule Conformational Transition Through Vibrational Excitation
by: Quan, Weike, et al.
Published: (2024)
by: Quan, Weike, et al.
Published: (2024)
Similar Items
-
EquiJump: Protein Dynamics Simulation via SO(3)-Equivariant Stochastic Interpolants
by: Costa, Allan dos Santos, et al.
Published: (2024) -
La-Proteina: Atomistic Protein Generation via Partially Latent Flow Matching
by: Geffner, Tomas, et al.
Published: (2025) -
Proteina: Scaling Flow-based Protein Structure Generative Models
by: Geffner, Tomas, et al.
Published: (2025) -
Consistent Synthetic Sequences Unlock Structural Diversity in Fully Atomistic De Novo Protein Design
by: Reidenbach, Danny, et al.
Published: (2025) -
LATTE: an atomic environment descriptor based on Cartesian tensor contractions
by: Pellegrini, Franco, et al.
Published: (2024)