:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Authors:	Kang, Beom Seok, Bhethanabotla, Vignesh C., Tavakoli, Amin, Hanisch, Maurice D., Goddard III, William A., Anandkumar, Anima
Format:	Preprint
Published:	2025
Subjects:	Machine Learning Chemical Physics
Online Access:	https://arxiv.org/abs/2507.03853
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Molecular-orbital-based Machine Learning for Open-shell and Multi-reference Systems with Kernel Addition Gaussian Process Regression
by: Cheng, Lixue, et al.
Published: (2022)

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

All-Electron Molecular Tunnel Ionization Based on the Weak-Field Asymptotic Theory in the Integral Representation
by: Wahyutama, Imam S., et al.
Published: (2024)

An Equivariant Pretrained Transformer for Unified 3D Molecular Representation Learning
by: Jiao, Rui, et al.
Published: (2024)

Coupling Quantum Mechanical Modeling and Molecular Dynamics on Heterogeneous Supercomputers for Studying Distal Mutation Effects on Drug Binding in HIV-1
by: Dawson, William, et al.
Published: (2026)

A Primary Unified Geometric Framework of Molecular Reaction Dynamics Based on the Variational Principle
by: Zhang, Xingyu, et al.
Published: (2026)

Deep Potential-Driven Molecular Dynamics of CO Ice Analogues: Investigating Desorption Following Vibrational Excitation
by: Infuso, Maxime, et al.
Published: (2025)

Unified Deep Learning Framework for Many-Body Quantum Chemistry via Green's Functions
by: Venturella, Christian, et al.
Published: (2024)

Macroscopic Spin-Orbit Interaction through Strong-Field Pumping of Inhomogeneously Aligned Molecular Ensemble
by: Zanzuri, Uriel, et al.
Published: (2026)

Efficient All-Electron Periodic Fourier-Transformed Coulomb Method
by: Dinh, Hieu Q., et al.
Published: (2025)

X-ray Absorption Spectra for Aqueous Ammonia and Ammonium: Quantum Mechanical versus Molecular Mechanical Embedding Schemes
by: Folkestad, Sarai Dery, et al.
Published: (2024)

Spin-Orbit Induced Non-Adiabatic Dynamics: An Exact $Ω$-Representation
by: Brady, Ryan P., et al.
Published: (2026)

Reply to "Comment on "Unified Framework for Open Quantum Dynamics with Memory""
by: Ivander, Felix, et al.
Published: (2024)

A Unified Semiclassical Framework for Ultrafast Competitive Electron Transfer in Multiredox Molecular Systems
by: Feskov, Serguei, et al.
Published: (2025)

Neural Scaling Laws Surpass Chemical Accuracy for the Many-Electron Schrödinger Equation
by: Jiang, Du, et al.
Published: (2025)

Static Electric Dipole Polarizability and Hyperpolarizability Tensors from Mean-Field Cavity Quantum Electrodynamics Approaches
by: DePrince III, A. Eugene, et al.
Published: (2025)

Unified Framework for Open Quantum Dynamics with Memory
by: Ivander, Felix, et al.
Published: (2023)

All-atomistic Transferable Neural Potentials for Protein Solvation
by: Dey, Rishabh, et al.
Published: (2026)

Exploratory Data Science on Supercomputers for Quantum Mechanical Calculations
by: Dawson, William, et al.
Published: (2023)

Cavity Quantum Electrodynamics Ring Coupled Cluster and the Random Phase Approximation
by: DePrince III, A. Eugene, et al.
Published: (2026)

Self Distillation Fine-Tuning of Protein Language Models Improves Versatility in Protein Design
by: Tavakoli, Amin, et al.
Published: (2025)

Ab Initio Molecular Dynamics calculations on NO oxidation over oxygen functionalized Highly Oriented Pyrolytic Graphite
by: Angulo, Gilberto A. Alou, et al.
Published: (2024)

Attention-Based Functional-Group Coarse-Graining: A Deep Learning Framework for Molecular Prediction and Design
by: Han, Ming, 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)

Topological Quantum Molecular Dynamics
by: Xie, Yujuan, et al.
Published: (2025)

Spectral Maps for Learning Reduced Representations of Molecular Systems
by: Gökdemir, Tuğçe, et al.
Published: (2023)

All-Electron Relativistic Fully Self-Consistent $GW$ Study of Heteronuclear Actinide-Containing Diatomics
by: Adamski, Jacob, et al.
Published: (2026)

BioMD: All-atom Generative Model for Biomolecular Dynamics Simulation
by: Feng, Bin, et al.
Published: (2025)

All-in-one foundational models learning across quantum chemical levels
by: Chen, Yuxinxin, et al.
Published: (2024)

Molecular g-Tensors From Spin-Orbit Quasidegenerate N-electron Valence Perturbation Theory: Benchmarks, Intruder-State Mitigation, and Practical Guidelines
by: Chiang, Nicholas Yiching, et al.
Published: (2026)

Revealing the Atomistic Mechanism of Rare Events in Molecular Dynamics
by: Kresse, Jakob J., et al.
Published: (2025)

Unraveling the Mechanism of Tip-Enhanced Molecular Energy Transfer
by: Coane, Colin, et al.
Published: (2023)

A simple truth hidden in plain sight: All molecules are entangled according to chemical common sense
by: Kong, Jing
Published: (2024)

Advancing Molecular Machine Learning Representations with Stereoelectronics-Infused Molecular Graphs
by: Boiko, Daniil A., et al.
Published: (2024)

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

Zwitterionic Polymer Coatings with Compositional Gradient for Stable and Substrate-Independent Biofouling Deterrence via All-Dry Synthesis
by: Chen, Pengyu, 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)

HEOM-Based Numerical Framework for Quantum Simulation of Two-Dimensional Vibrational Spectra in Molecular Liquids (HEOM-2DVS)
by: Hoshino, Ryotaro, et al.
Published: (2026)

MUBen: Benchmarking the Uncertainty of Molecular Representation Models
by: Li, Yinghao, et al.
Published: (2023)

Charge Transfer with a Spin. I: A Generalized CASSCF Framework for Investigating Charge Transfer in the Presence of Spin-Orbit Coupling
by: Kumar, Alok, et al.
Published: (2026)