Imagen de Portada

Automated Analysis of DFT Output Files for Molecular Descriptor Extraction and Reactivity Modeling

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Huang, Yu-Chien, Huang, Dennis Chung-Yang, Tsai, Yun-Cheng
Formato:	Preprint
Publicado:	2026
Materias:	Chemical Physics
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

Bayesian Optimization in Chemical Compound Sub-Spaces using Low-Dimensional Molecular Descriptors
por: Mao, Yun-Wen, et al.
Publicado: (2026)

An Automated Framework for Analyzing Structural Evolution in On-the-fly Non-adiabatic Molecular Dynamics Using Autoencoder and Multiple Molecular Descriptors
por: Liu, Hangxu, et al.
Publicado: (2025)

Unraveling Antagonistic Collision-Controlled Reactivity in Energetic Molecular Perovskites with Deep Potential Molecular Dynamics
por: Guo, Ming-Yu, et al.
Publicado: (2025)

Deep Learning Foundation Models from Classical Molecular Descriptors
por: Burns, Jackson W., et al.
Publicado: (2025)

Active-Spin-State-Derived Descriptor for Hydrogen Evolution Reaction Catalysis
por: Tan, Yu, et al.
Publicado: (2025)

Thermodynamic Descriptors from Molecular Dynamics as Machine Learning Features for Extrapolable Property Prediction
por: Espejo, Nuria H., et al.
Publicado: (2026)

CHAOS -- A Consistent Large-scale Database for Sigma-Profiles and Other Molecular Descriptors
por: Gond, Dominik, et al.
Publicado: (2025)

How Accurate Are DFT Forces? Unexpectedly Large Uncertainties in Molecular Datasets
por: Kuryla, Domantas, et al.
Publicado: (2025)

Benchmarking Hartree-Fock and DFT for Molecular Hyperpolarizability: Implications for Evolutionary Design
por: Mashak, Dominic, et al.
Publicado: (2025)

Impact of Local Descriptors Derived from Machine Learning Potentials in Graph Neural Networks for Molecular Property Prediction
por: Uchiyama, Ryoichi, et al.
Publicado: (2026)

PACKMOL- GUI: An All-in-One VMD Interface for Efficient Molecular Packing
por: Huang, Jian, et al.
Publicado: (2024)

PyTIE: A Python Program for the Evaluation of Degree-Based Topological Descriptors and Molecular Entropy
por: Jeyaraj, Sahaya Vijay, et al.
Publicado: (2025)

Acceleration without Disruption: DFT Software as a Service
por: Ju, Fusong, et al.
Publicado: (2024)

Excess Density as a Descriptor for Electrolyte Solvent Design
por: Kelly, Celia, et al.
Publicado: (2024)

Unveiling the Molecular Driving Forces of Pollutant Extraction by Hydrophobic Eutectic Solvents
por: Gomez, S., et al.
Publicado: (2026)

Committors without Descriptors
por: Kang, Peilin, et al.
Publicado: (2025)

UBio-MolFM: A Universal Molecular Foundation Model for Bio-Systems
por: Huang, Lin, et al.
Publicado: (2026)

Multilevel DFT Response Theory
por: Barlini, Alberto, et al.
Publicado: (2026)

Information encoding in spherical DFT
por: Samuels, Sol, et al.
Publicado: (2025)

Structural Descriptors and Information Extraction from X-ray Emission Spectra: Aqueous Sulfuric Acid
por: Eronen, E. A., et al.
Publicado: (2024)

Atomistic Descriptor Optimization Using Complementary Euclidean and Geodesic Distance Information
por: Iyer, Gopal R., et al.
Publicado: (2024)

MDCrow: Automating Molecular Dynamics Workflows with Large Language Models
por: Campbell, Quintina, et al.
Publicado: (2025)

Prediction of Activity Coefficients by Similarity-Based Imputation using Quantum-Chemical Descriptors
por: Hayer, Nicolas, et al.
Publicado: (2024)

Molecular Modelling of Aqueous Batteries
por: van Hees, Alicia, et al.
Publicado: (2024)

HORM: A Large Scale Molecular Hessian Database for Optimizing Reactive Machine Learning Interatomic Potentials
por: Cui, Taoyong, et al.
Publicado: (2025)

Artificial Thermalization in Ring-Polymer Molecular Dynamics: The Breakdown of RPMD for Gas-Phase Reactions with Pre-Reactive Complexes and How to Fix It
por: Lawrence, Joseph E., et al.
Publicado: (2025)

Collective Quantum Entanglement in Molecular Cavity Optomechanics
por: Huang, Jian, et al.
Publicado: (2024)

Chaos Gated Tunneling Drives Molecular Reactivity in Astrophysical Environments
por: Dastider, Saptarshi G., et al.
Publicado: (2026)

Compact Gaussian basis sets for stochastic DFT calculations
por: Fabian, Marcel David, et al.
Publicado: (2025)

Semiclassical Nonadiabatic Molecular Dynamics for Molecular Exciton-Polaritons
por: Li, Xinyang, et al.
Publicado: (2024)

Suiren-1.0 Technical Report: A Family of Molecular Foundation Models
por: An, Junyi, et al.
Publicado: (2026)

Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory (DFT): Investigation of the Transferability of Integrals in "Simple" DFT-Based Approaches to Multi-Determinantal Problems
por: Ponra, Abraham, et al.
Publicado: (2023)

Machine Learning Framework for Modeling Exciton-Polaritons in Molecular Materials
por: Li, Xinyang, et al.
Publicado: (2023)

Proper Orthogonal Descriptors for Multi-element Chemical Systems
por: Nguyen, Ngoc-Cuong
Publicado: (2022)

Scalable Reactive Atomistic Dynamics with GAIA
por: Song, Suhwan, et al.
Publicado: (2025)

Theory of Molecular Emission Power Spectra. III. Non-Hermitian Interactions in Multichromophoric Systems Coupled with Polaritons
por: Wang, Siwei, et al.
Publicado: (2024)

Automating Computational Chemistry Workflows via OpenClaw and Domain-Specific Skills
por: Ding, Mingwei, et al.
Publicado: (2026)

Auto-WHATMD : Automated Wasserstein-based High-dimensional feature extraction Analysis of Trajectories from Molecular Dynamics
por: Asano, Sosuke, et al.
Publicado: (2026)

Insights into Ionic Diffusion in C-S-H Gel Pore from Molecular Dynamics Simulations: Spatial Distributions, Energy Barriers, and Structural Descriptor
por: Chen, Weiqiang, et al.
Publicado: (2025)

Examining the Impact of Local Condition Violations on Energy Computations in DFT
por: Khanna, Vaibhav, et al.
Publicado: (2024)