Cover Image

Action-Minimization Meets Generative Modeling: Efficient Transition Path Sampling with the Onsager-Machlup Functional

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Raja, Sanjeev, Šípka, Martin, Psenka, Michael, Kreiman, Tobias, Pavelka, Michal, Krishnapriyan, Aditi S.
Format:	Preprint
Published:	2025
Subjects:	Machine Learning Materials Science Chemical Physics Biomolecules
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Understanding and Mitigating Distribution Shifts For Machine Learning Force Fields
by: Kreiman, Tobias, et al.
Published: (2025)

Transformers Discover Molecular Structure Without Graph Priors
by: Kreiman, Tobias, et al.
Published: (2025)

Bridging the Simulation-to-Experiment Gap with Generative Models using Adversarial Distribution Alignment
by: Nelson, Kai, et al.
Published: (2026)

Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Products
by: Luo, Shengjie, et al.
Published: (2024)

General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug Design
by: Jian, Yue, et al.
Published: (2024)

Generating Minimum Free Energy Paths With Denoising Diffusion Probabilistic Models
by: Grigorev, Vladimir
Published: (2024)

Efficient and Precise Force Field Optimization for Biomolecules Using DPA-2
by: Chang, Junhan, et al.
Published: (2024)

RGFN: Synthesizable Molecular Generation Using GFlowNets
by: Koziarski, Michał, et al.
Published: (2024)

Diffusion and Spectroscopy of H$_2$ in Myoglobin
by: Käser, Jiri, et al.
Published: (2024)

The Quantum Compass Mechanism in Cryptochromes
by: Chengye, Zou, et al.
Published: (2025)

SynAsk: Unleashing the Power of Large Language Models in Organic Synthesis
by: Zhang, Chonghuan, et al.
Published: (2024)

Predicting the binding of small molecules to proteins through invariant representation of the molecular structure
by: Beccaria, R., et al.
Published: (2024)

Entropy as a Design Principle in the Photosystem II Supercomplex
by: Hall, Johanna L., et al.
Published: (2024)

Simulation-based inference of single-molecule experiments
by: Dingeldein, Lars, et al.
Published: (2024)

Mapping Still Matters: Coarse-Graining with Machine Learning Potentials
by: Görlich, Franz, et al.
Published: (2025)

Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy Calculations
by: Ansari, Narjes, et al.
Published: (2025)

New water oxidation mechanism in Photosystem II resolves major experimental controversies
by: Pushkar, Yulia
Published: (2026)

RNA Dynamics and Interactions Revealed through Atomistic Simulations
by: Languin-Cattoën, Olivier, et al.
Published: (2025)

Self-Consistency Training for Density-Functional-Theory Hamiltonian Prediction
by: Zhang, He, et al.
Published: (2024)

Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy Hessians
by: Amin, Ishan, et al.
Published: (2025)

GraphBPE: Molecular Graphs Meet Byte-Pair Encoding
by: Shen, Yuchen, et al.
Published: (2024)

EquiBoost: An Equivariant Boosting Approach to Molecular Conformation Generation
by: Yang, Yixuan, et al.
Published: (2025)

GP-MoLFormer: A Foundation Model For Molecular Generation
by: Ross, Jerret, et al.
Published: (2024)

Pre-training of Molecular GNNs via Conditional Boltzmann Generator
by: Koge, Daiki, et al.
Published: (2023)

Designing the Haystack: Programmable Chemical Space for Generative Molecular Discovery
by: Zhu, Yuchen, et al.
Published: (2026)

Training-Free Guidance for Discrete Diffusion Models for Molecular Generation
by: Kerby, Thomas J., et al.
Published: (2024)

Deep Geometry Handling and Fragment-wise Molecular 3D Graph Generation
by: Zhang, Odin, et al.
Published: (2024)

Instruction-Based Molecular Graph Generation with Unified Text-Graph Diffusion Model
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)

Distributional Priors Guided Diffusion for Generating 3D Molecules in Low Data Regimes
by: Hong, Haokai, et al.
Published: (2024)

Time-dependent DFT-based study of bacteriochlorophyll a optical properties within the B800 part of Rhodoblastus acidophilus light-harvesting complex
by: Kovaleva, Evgenia A., et al.
Published: (2025)

VTX: Real-time high-performance molecular structure and dynamics visualization software
by: Maria, Maxime, et al.
Published: (2025)

Multimodal Large Language Models for Inverse Molecular Design with Retrosynthetic Planning
by: Liu, Gang, et al.
Published: (2024)

Procedural Synthesis of Synthesizable Molecules
by: Sun, Michael, et al.
Published: (2024)

GraphXForm: Graph transformer for computer-aided molecular design
by: Pirnay, Jonathan, et al.
Published: (2024)

Interactive visualization of large molecular systems with VTX: example with a minimal whole-cell model
by: Maria, Maxime, et al.
Published: (2025)

Statistical Survey of Chemical and Geometric Patterns on Protein Surfaces as a Blueprint for Protein-mimicking Nanoparticles
by: McBride, John M., et al.
Published: (2024)

Uncertainty Quantification for Molecular Property Predictions with Graph Neural Architecture Search
by: Jiang, Shengli, et al.
Published: (2023)

Enzymatic Mpemba Effect: Slowing of biochemical reactions by increasing enzyme concentration
by: Hatakeyama, Tetsuhiro S.
Published: (2024)

Genetically encoding stimulated Raman-scattering probes for cell imaging using infrared fluorescent proteins
by: Regan, David, et al.
Published: (2025)