Imagen de Portada

APPA : Agentic Preformulation Pathway Assistant

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Lange, Julius, Komissarov, Leonid, Wyttenbach, Nicole, Anelli, Andrea
Formato:	Preprint
Publicado:	2025
Materias:	Chemical Physics
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

Automatic solid form classification in pharmaceutical drug development
por: Lange, Julius, et al.
Publicado: (2024)

"Pairs of Squares" Periodic Table
por: Levin, Leonid A.
Publicado: (2025)

TSAgent: An Agentic Workflow for Autonomous Transition State Search
por: Madhavan, Varun, et al.
Publicado: (2026)

Axion-mediated electron-nucleus and electron-electron interactions in barium monofluoride molecule
por: Prosnyak, Sergey D., et al.
Publicado: (2024)

Strong-Coupling Modification of Singlet-Fission Dynamical Pathways
por: Wallner, Lisamaria, et al.
Publicado: (2024)

Mapping Electronic Decoherence Pathways in Molecules
por: Gustin, Ignacio, et al.
Publicado: (2023)

Decoding Binding Pathways of Ligands in Prolyl Oligopeptidase
por: Walczewska-Szewc, Katarzyna, et al.
Publicado: (2025)

Singlet Fission Photovoltaics: Progress and Promising Pathways
por: Baldacchino, Alexander J., et al.
Publicado: (2022)

Impact of ligand (OH) deformation on LuOH$^+$ rovibrational spectra
por: Kurchavov, Igor, et al.
Publicado: (2025)

Drift-React: One-step Generation of Reaction Pathways via SE(3) Drifting Fields
por: Schlama, Rémi, et al.
Publicado: (2026)

Agentic Discovery of Exchange-Correlation Density Functionals
por: Duston, Titouan, et al.
Publicado: (2026)

Pathway selectivity in time-resolved spectroscopy using two-photon coincidence counting with quantum entangled photons
por: Fujihashi, Yuta, et al.
Publicado: (2023)

Revisited nuclear magnetic dipole and electric quadrupole moments of polonium isotopes
por: Skripnikov, Leonid V., et al.
Publicado: (2023)

AI-enhanced High Resolution Functional Imaging Reveals Trap States and Charge Carrier Recombination Pathways in Perovskite
por: Shi, Qi, et al.
Publicado: (2025)

Excited-State Intramolecular Proton Transfer and Competing Pathways in 3-Hydroxychromone: A Non-adiabatic Dynamics Study
por: Nardi, Alessandro Nicola, et al.
Publicado: (2026)

Cooperative Chemical Reactions in Optical Cavities: A Complex Interplay of Mode Hybridization, Timescale Balance, and Pathway Interference
por: Ke, Yaling
Publicado: (2026)

Accurate and Interpretable Representation of Correlated Electronic Structure via Tensor Product Selected CI
por: Braunscheidel, Nicole M., et al.
Publicado: (2024)

Distinct Structural Dynamics of the Semiquinone State Define a Signalling Pathway in Avian Cryptochrome
por: Kish, Monika, et al.
Publicado: (2026)

xChemAgents: Agentic AI for Explainable Quantum Chemistry
por: Polat, Can, et al.
Publicado: (2025)

Finite-order method to calculate approximate density matrices in the Fock-space multireference coupled cluster theory
por: Oleynichenko, Alexander V., et al.
Publicado: (2024)

Fluorescence-detected Wavepacket Interferometry reveals time-varying Exciton Relaxation Pathways in single Light-Harvesting Complexes
por: Wiesneth, Stephan, et al.
Publicado: (2025)

General Framework for Quantifying Dissipation Pathways in Open Quantum Systems. II. Numerical Validation and the Role of Non-Markovianity
por: Kim, Chang Woo, et al.
Publicado: (2024)

ChemNavigator: Agentic AI Discovery of Design Rules for Organic Photocatalysts
por: Peivaste, Iman, et al.
Publicado: (2026)

Full Reaction Pathway Dynamics for Atmospheric Decomposition Reactions: The Photodissociation of H$_2$COO
por: Yin, Cangtao, et al.
Publicado: (2026)

StringNET: Neural Network based Variational Method for Transition Pathways
por: Han, Jiayue, et al.
Publicado: (2024)

Rotational and Near-IR Spectra of PbF: Characterization of the Coupled $X_1\,^2Π_{1/2}$ and $X_2\,^2Π_{3/2}$ States
por: Jackson, Sean, et al.
Publicado: (2024)

Breaking the Timescale Barrier: Generative Discovery of Conformational Free-Energy Landscapes and Transition Pathways
por: Tang, Chenyu, et al.
Publicado: (2025)

Unraveling Exciton Trap Dynamics and Nonradiative Loss Pathways in Quantum Dots via Atomistic Simulations
por: Hou, Bokang, et al.
Publicado: (2025)

Velocity Formulations for Hyper-Rayleigh Scattering Optical Activity Spectroscopy: Addressing the Origin-dependence Problem
por: Bonvicini, Andrea, et al.
Publicado: (2026)

Following the Committor Flow: A Data-Driven Discovery of Transition Pathways
por: Chen, Cheng Giuseppe, et al.
Publicado: (2025)

Harnessing AtomisticSkills for Agentic Atomistic Research
por: Deng, Bowen, et al.
Publicado: (2026)

Physics-Informed Neural Networks in Clean Combustion: A Pathway to Sustainable Aerospace Propulsion
por: Mousavi, Mahmood, et al.
Publicado: (2025)

Theory of magnetic properties in QED environments: application to molecular aromaticity
por: Barlini, Alberto, et al.
Publicado: (2024)

Reaction Pathways of Water Dimer Following Single Ionization
por: Vinklárek, Ivo S., et al.
Publicado: (2023)

A dual-cutoff machine-learned potential for condensed organic systems obtained via uncertainty-guided active learning
por: Kahle, Leonid, et al.
Publicado: (2024)

Atom-centered electric multipole moments dynamically generated from QM/MM MD simulations
por: Levy, Andrea, et al.
Publicado: (2025)

OpenMM-MiMiC Interface for Efficient and Flexible Multiscale Simulations
por: Levy, Andrea, et al.
Publicado: (2025)

Unveiling chiral electron-photon correlation effects in circularly polarized optical devices
por: Moutaoukal, Yassir El, et al.
Publicado: (2025)

Nonclassical Nucleation Pathways in Liquid Condensation Revealed by Simulation and Theory
por: Wu, Yijian, et al.
Publicado: (2025)

The role of charge resonances in the benzene dimer
por: Balbi, Alice, et al.
Publicado: (2025)