Cover Image

Active Learning for Generalizable Detonation Performance Prediction of Energetic Materials

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Ullberg, R. Seaton, Davis, Megan C., Schroeder, Jeremy N., Salij, Andrew H., Cawkwell, M. J., Snyder, Christopher J., Kort-Kamp, Wilton J. M., Matanovic, Ivana
Format:	Preprint
Published:	2026
Subjects:	Chemical Physics Materials Science Machine Learning Computational Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Generative Chemical Language Models for Energetic Materials Discovery
by: Salij, Andrew, et al.
Published: (2026)

Design of Amine-Functionalized Materials for Direct Air Capture Using Integrated High-Throughput Calculations and Machine Learning
by: Davis, Megan C., et al.
Published: (2024)

Unraveling Structure-Performance Trade-offs in Porous Transport Layers for PEM Water Electrolysis
by: Goswami, Navneet, et al.
Published: (2026)

Hierarchical Multi-agent Large Language Model Reasoning for Autonomous Functional Materials Discovery
by: Rothfarb, Samuel, et al.
Published: (2025)

Excitons: Energetics and spatio-temporal dynamics
by: Jang, Seogjoo J., et al.
Published: (2021)

Modeling Reactions on the Solid-Liquid Interface With Next Generation Extended Lagrangian Quantum-Based Molecular Dynamics
by: Grove, Rae A. Corrigan, et al.
Published: (2025)

DGLD: Domain-Gated Latent Diffusion for the Discovery of Novel Energetic Materials
by: Aperstein, Yehudit, et al.
Published: (2026)

High-harmonic generation in systems with chiral Bloch states: application to rhombohedral graphene
by: de Almeida, Jessica O., et al.
Published: (2026)

Advanced Characterization Methods for Crystals of an Extraordinary Material
by: Bal, Vivekananda, et al.
Published: (2025)

Energetics of Fano coherence generation
by: Donati, Ludovica, et al.
Published: (2024)

Performance of Automatic Active Space Selection for Electronic Excitation Energies
by: Shirazi, Reza G., et al.
Published: (2025)

Highly coarse-grained polarisable water models for mesoscopic simulations
by: Seaton, Michael A., et al.
Published: (2026)

Time-reversible implementation of MASH for efficient nonadiabatic molecular dynamics
by: Geuther, J. Amira, et al.
Published: (2024)

Quantifying the Spin-Orbital Entanglement in $5d^1$ Quantum Materials
by: García-Rojas, V., et al.
Published: (2025)

Benchmarking DFT-based excited-state methods for intermolecular charge-transfer excitations
by: Bogo, Nicola, et al.
Published: (2024)

Investigating the Electrochemical Double Layer with Quantum-Chemical Simulations and Implicit Solvation Models
by: Mangiameli, Alessandro, et al.
Published: (2026)

Error Control and Automatic Detection of Reference Active Spaces in Many-Body Expanded Full Configuration Interaction
by: Greiner, Jonas, et al.
Published: (2024)

MBE-CASSCF Approach for the Accurate Treatment of Large Active Spaces
by: Greiner, Jonas, et al.
Published: (2024)

Noise-independent Route towards the Genesis of a COMPACT Ansatz for Molecular Energetics: a Dynamic Approach
by: Halder, Dipanjali, et al.
Published: (2023)

Modelling Carbon Coated Silicon Anodes for Lithium-Ion Batteries and the Influence of Contact Area on Rate Performance
by: Sugunan, D, et al.
Published: (2025)

Multidimensional tunnelling of molecules aligned by strong electric fields
by: Geuther, J. Amira, et al.
Published: (2025)

Calcite, vaterite and aragonite forming on cement hydration from liquid and gaseous phase
by: Stepkowska, E. T., et al.
Published: (2024)

Surface Excess Energy Governs the Non-Monotonic Behavior of Active Diffusivity with Activity
by: Arango-Restrepo, A., et al.
Published: (2025)

First-passage time to capture for diffusion in a 3D harmonic potential
by: Yuan, Tianyu, et al.
Published: (2025)

Vibrational Dynamics and Spectroscopy of Water at Porous g-C$_{3}$N$_{4}$ and C$_{2}$N Materials
by: Ojha, Deepak, et al.
Published: (2024)

Classical Pre-optimization Approach for ADAPT-VQE: Maximizing the Potential of High-Performance Computing Resources to Improve Quantum Simulation of Chemical Applications
by: Mullinax, J. Wayne, et al.
Published: (2024)

Making molecules by mergoassociation: the role of center-of-mass motion
by: Bird, Robert C., et al.
Published: (2024)

Advanced Techniques for High-Performance Fock Matrix Construction on GPU Clusters
by: Palethorpe, Elise, et al.
Published: (2024)

Plasmon-driven substitution of 4 mercaptophenylboronic acid to 4-nitrothiophenol monitored by surface-enhanced Raman spectroscopy
by: Kozisek, Jan, et al.
Published: (2024)

X-ray diffraction from chiral molecules with twisted beams
by: Venkatesh, Akilesh, et al.
Published: (2026)

Ultrafast excitonic dynamics in DNA: Bridging correlated quantum dynamics and sequence dependence
by: Herb, D., et al.
Published: (2024)

Influence of light, temperature, and iron oxidation state on the dissolution rate of combusted iron particles in oxalic acid
by: Lausch, M., et al.
Published: (2024)

Physics-Guided Continual Learning for Predicting Emerging Aqueous Organic Redox Flow Battery Material Performance
by: Fu, Yucheng, et al.
Published: (2023)

Transition moments for STEOM-CCSD with core triples
by: Simons, Megan, et al.
Published: (2023)

Accurate core-excited states via inclusion of core triple excitations in similarity-transformed EOM theory
by: Simons, Megan, et al.
Published: (2022)

Transition-Potential Coupled Cluster II: Optimization of the Core Orbital Occupation Number
by: Simons, Megan, et al.
Published: (2022)

Asymptotic Analysis of the Pauli Potential for Atoms
by: Redd, Jeremy J., et al.
Published: (2021)

Computing Hydrogen Tunneling Splittings with Nuclear-Electronic Orbital Multireference Configuration Interaction
by: Stein, Rachel J., et al.
Published: (2025)

Long-range states in collisions of ultracold molecules
by: Croft, James F. E., et al.
Published: (2026)

An improved guess for the variational calculation of charge-transfer excitations in large systems
by: Bogo, Nicola, et al.
Published: (2025)