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arXiv research

A locally-built, LLM-digested index of recent arXiv papers in quant finance, geometry/topology, and statistical ML — keyword search served straight from SQLite on this machine.

169,181 papers · 148 categories

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3 results for “Metadynamics”

Metadynamics for Training Neural Network Model Chemistries: a Competitive Assessmentphysics.chem-ph

MetaMD outperforms other sampling methods in training neural network model chemistries.

problem Improving neural network model chemistries for accurate chemical space exploration.

method Competitive evaluation of molecular dynamics, normal-mode sampling, and Metadynamics for preparing training geometries.

result MetaMD is an efficient and scalable method for training neural network model chemistries.

Metadynamics Neural Networks Model Chemistries Chemical Space Generalization

2017-12-19abs ↗pdf ↗

Enhanced Diffusion Sampling: Efficient Rare Event Sampling and Free Energy Calculation with Diffusion Modelsstat.ML

Enhanced diffusion sampling improves rare event sampling in biomolecular simulations.

problem Efficiently sampling rare transition events in biomolecular systems.

method Quantitative steering protocols to generate biased ensembles and exact reweighting.

result Fast, accurate, and scalable estimation of equilibrium properties.

diffusion models rare event sampling molecular dynamics bioinformatics protein folding

2026-02-18abs ↗pdf ↗

Enhanced Diffusion Sampling: Efficient Rare Event Sampling and Free Energy Calculation with Diffusion Modelsstat.ML

Enhanced diffusion sampling tackles rare event sampling in biomolecular simulations.

problem Efficiently sampling rare transition events in biomolecular simulations.

method Quantitative steering protocols to generate biased ensembles, followed by exact reweighting.

result Fast, accurate, and scalable estimation of equilibrium properties for folding free energies.

diffusion models rare event sampling molecular dynamics protein folding free energy calculation

2026-02-18abs ↗pdf ↗