Cover Image

Generative artificial intelligence for computational chemistry: a roadmap to predicting emergent phenomena

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Tiwary, Pratyush, Herron, Lukas, John, Richard, Lee, Suemin, Sanwal, Disha, Wang, Ruiyu
Format:	Preprint
Published:	2024
Subjects:	Statistical Mechanics Disordered Systems and Neural Networks Machine Learning Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Exponentially Tilted Thermodynamic Maps (expTM): Predicting Phase Transitions Across Temperature, Pressure, and Chemical Potential
by: Lee, Suemin, et al.
Published: (2025)

A survey of probabilistic generative frameworks for molecular simulations
by: John, Richard, et al.
Published: (2024)

Augmenting Human Expertise in Weighted Ensemble Simulations through Deep Learning based Information Bottleneck
by: Wang, Dedi, et al.
Published: (2024)

From latent dynamics to meaningful representations
by: Wang, Dedi, et al.
Published: (2022)

Thermodynamics-inspired Explanations of Artificial Intelligence
by: Mehdi, Shams, et al.
Published: (2022)

Latent Thermodynamic Flows: Unified Representation Learning and Generative Modeling of Temperature-Dependent Behaviors from Limited Data
by: Qiu, Yunrui, et al.
Published: (2025)

Collectively-modified inter-molecular electron correlations: The connection of polaritonic chemistry and spin glass physics
by: Sidler, Dominik, et al.
Published: (2024)

Ralph Kenna's scaling relations in critical phenomena
by: Moueddene, Leïla, et al.
Published: (2024)

Unified understanding of the breakdown of thermal mixing dynamic nuclear polarization: the role of temperature and radical concentration
by: Epasto, Ludovica M., et al.
Published: (2024)

Two liquid states of distinguishable helium-4: the existence of another non-superfluid frozen by heating
by: Tsujimoto, Momoko, et al.
Published: (2024)

Replica Field Theory for a Generalized Franz--Parisi Potential of Inhomogeneous Glassy Systems: New Closure and the Associated Self-Consistent Equation
by: Frusawa, Hiroshi
Published: (2024)

Measurement-Induced Phase Transition in a Disordered XX Spin Chain: A Real-Space Renormalization Group Study
by: Tiwary, Siddharth, et al.
Published: (2025)

The CP-PAW code package for first-principles calculations from a user's perspective
by: Blöchl, Peter E., et al.
Published: (2026)

Temperature chaos may emerge many thermodynamic states in spin glasses
by: Wang, Wenlong
Published: (2025)

Microscopic Nonaffine Deformation Theory of LAOS in Polymers
by: Nichetti, Dario, et al.
Published: (2026)

Theory of the $β$-Relaxation Beyond Mode-Coupling Theory: A Microscopic Treatment
by: Laudicina, Corentin C. L., et al.
Published: (2025)

Pole Analysis of the Inter-Replica Correlation Function in a Two-Replica System as a Binary Mixture: Mean Overlap in the Cluster Glass Phase
by: Frusawa, Hiroshi
Published: (2024)

Microscopic Theory of a Fluctuation-Induced Dynamical Crossover in Supercooled Liquids
by: Laudicina, Corentin C. L., et al.
Published: (2025)

Ergodicity, lack thereof, and the performance of reservoir computing with memristive networks
by: Baccetti, Valentina, et al.
Published: (2023)

Estimating predictability of depinning dynamics by machine learning
by: Haavisto, Valtteri, et al.
Published: (2023)

Application of deep neural networks for computing the renormalization group flow of the two-dimensional phi^4 field theory
by: Zhao, Yueqi, et al.
Published: (2025)

Thermodynamically Optimized Machine-learned Reaction Coordinates for Hydrophobic Ligand Dissociation
by: Beyerle, Eric, et al.
Published: (2023)

Sampling the space of solutions of an artificial neural network
by: Zambon, Alessandro, et al.
Published: (2025)

General theory of the viscosity of liquids and solids from nonaffine particle motions
by: Zaccone, Alessio
Published: (2023)

The route of random process to ultraslow aging phenomena
by: Li, Chunyan, et al.
Published: (2024)

Banded non-Hermitian random matrices, neural networks, and eigenvalue degeneracies
by: Huang, Richard, et al.
Published: (2026)

Best practices for second-generation Car-Parrinello ab initio molecular dynamics with CP2K/Quickstep
by: Kühne, Thomas D.
Published: (2026)

Neural Network Matrix Product Operator: A Multi-Dimensionally Integrable Machine Learning Potential
by: Hino, Kentaro, et al.
Published: (2024)

Autonomous Emergence of Hamiltonian in Deep Generative Models
by: Xi, Wenjie, et al.
Published: (2026)

General theory for extended-range percolation on simple and multiplex networks
by: Cirigliano, Lorenzo, et al.
Published: (2024)

Train Stochastic Non Linear Coupled ODEs to Classify and Generate
by: Gagliani, Stefano, et al.
Published: (2025)

Stochastic Thermodynamics for Autoregressive Generative Models: A Non-Markovian Perspective
by: Sagawa, Takahiro
Published: (2026)

Correcting a noisy quantum computer using a quantum computer
by: Zhang, Pan
Published: (2025)

Beyond-classical computation in quantum simulation
by: King, Andrew D., et al.
Published: (2024)

Dataset-learning duality and emergent criticality
by: Kukleva, Ekaterina, et al.
Published: (2024)

The dynamics of neural codes in biological and artificial neural networks
by: Morales, Guillermo B.
Published: (2024)

In-context learning emerges in chemical reaction networks without attention
by: Floyd, Carlos, et al.
Published: (2026)

Non-Hermitian delocalization in 1D via emergent compactness
by: Mo, Liang-Hong, et al.
Published: (2024)

Importance of nuclear quantum effects on the structure of supercooled water around its liquid--liquid critical point
by: Beerbaum, Michael, et al.
Published: (2026)

Viscosity of polymer melts using non-affine theory based on vibrational modes
by: Singh, Ankit, et al.
Published: (2025)