Key papers

• Coupling particle-based reaction-diffusion simulations with reservoirs mediated by reaction-diffusion PDEs (2020)
  Margarita Kostr\'e et al.
  6.39
• Active learning for parameter-free multiscale modeling of boundary lubrication (2025)
  Hannes Holey et al.
  5.59
• WeTICA: A directed search weighted ensemble based enhanced sampling method to estimate rare event kinetics in a reduced dimensional space (2025)
  Sudipta Mitra et al.
  5.48
• Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer (2025)
  Flaviano Della Pia et al.
  5.13
• Uncertainty quantification and stability of neural operators for prediction of three-dimensional turbulence (2025)
  Xintong Zou et al.
  4.98
• Freeze-and-release direct optimization method for variational calculations of excited electronic states (2025)
  Yorick L. A. Schmerwitz et al.
  4.71
• Structure-Based Experimental Datasets for Benchmarking Protein Simulation Force Fields (2023)
  Chapin E. Cavender et al.
  4.48
• Inverse design for robust inference in integrated computational spectrometry (2025)
  Wenchao Ma et al.
  4.47
• ProME: An Integrated Computational Platform for Material Properties at Extremes and Its Application in Multicomponent Alloy Design (2025)
  Xingyu Gao (1) et al.
  4.42
• A Collocated Boris Integrator in Flux Coordinates: Balancing Accuracy, Conservation, Cost and Robustness (2026)
  Mingyuan Li et al.
  4.39
• Modeling rare-earth and energy materials supply chains under theoretical China-outer-Mongolia political reunification scenarios (2026)
  Xi Liu et al.
  4.39
• Uncertainty quantification in mechanics: A unified Bayesian perspective (2026)
  Sascha Ranftl et al.
  4.39
• Combined tools for Particle-In-Cell simulations performed with transversely asymmetric chirped lasers (2026)
  I. Moulanier et al.
  4.39
• An interaction potential method for passive and active dynamics of hyperelastic materials (2026)
  Francesco De Vita et al.
  4.39
• Will Accurate Fields Mislead Photonic Design? FromGlobal Accuracy to Port Readout (2026)
  Yitian Zhang et al.
  4.33
• Neural Autoregressive Control Variates for the Quantum Monte Carlo Sign Problem (2026)
  Bei Qiao et al.
  4.27
• Transferability and interpretability of vibrational normalizing-flow coordinates (2025)
  Emil Vogt and \'Alvaro Fern\'andez Corral and Yahya Saleh and Andrey Yachmenev
  4.25
• Learning atomic forces from uncertainty-calibrated adversarial attacks (2025)
  Henrique Musseli Cezar et al.
  4.25
• Generative Pseudo-Force Fields for Molecular Generation (2026)
  Stefaan Simon Pierre Hessmann et al.
  4.20
• Constant pH Simulation with FMM Electrostatics in GROMACS. (A) Design and Applications (2024)
  Eliane Briand et al.
  4.08
• Global Forecasting of Tropical Cyclone Intensity Using Neural Weather Models (2025)
  Milton Gomez et al.
  3.92
• Accurate neural quantum states for interacting lattice bosons (2024)
  Zakari Denis and Giuseppe Carleo
  3.75
• DIALECT, a software package for exciton spectra and dynamics in large molecular assemblies from weak to strong light-matter coupling regimes (2025)
  Richard Einsele et al.
  3.75
• Transcorrelated Methods for Multireference Problems (2025)
  J. Philip Haupt and Evelin M. C. Christlmaier and Pablo L\'opez R\'ios and Nikolay A. Bogdanov and Daniel Kats and Ali Alavi
  3.75
• Tensor network state methods and quantum information theory for strongly correlated molecular systems (2025)
  Mikl\'os Antal Werner et al.
  3.53
• Hybrid Two-Level Transport Method with Solution Decomposition in Macro and Micro Components (2026)
  Caleb A. Shaw et al.
  3.51
• Simulating the Dicke Model on Qubit-Based and hybrid Qubit-Boson-Based Quantum Computers (2026)
  Aravind P. Babu et al.
  3.51
• Dismantling the Stoquastic Dichotomy (2026)
  Armen Karakashian et al.
  3.51
• Absence of poor local minima in matrix product states (2026)
  Hao-Kai Zhang et al.
  3.45
• A computationally efficient subspace harmonic relaxation algorithm for coarse-graining of molecular systems with nearly exact thermodynamic consistency (2025)
  Jo\~ao V. M. Pimentel and Vladimir A. Mandelshtam
  3.04
• A general polynomial emulator for cosmology via moment projection (2025)
  Zheng Zhang
  2.93
• Deep Uzawa for Kinetic Transport with Lagrange-Enforced Boundaries (2025)
  Charalambos Makridakis and Aaron Pim and Tristan Pryer and Nikolaos Rekatsinas
  2.93
• Neural Operators for Forward and Inverse Potential-Density Mappings in Classical Density Functional Theory (2025)
  Runtong Pan et al.
  2.87
• An adaptive, data-driven multiscale approach for dense granular flows (2025)
  B. Siddani et al.
  2.82
• Compactifying Electronic Wavefunctions I: Error-Mitigated Transcorrelated DMRG (2025)
  Bruna G. M. Ara\'ujo et al.
  2.71
• QuantumDNA: A Python Package for Analyzing Quantum Charge Dynamics in DNA and Exploring Its Biological Relevance (2025)
  Dennis Herb et al.
  2.65
• Partial Orientation Retrieval of Proteins From Coulomb Explosions (2024)
  Tomas Andr\'e et al.
  2.49
• Automated computational workflows for muon spin spectroscopy (2024)
  Ifeanyi J. Onuorah et al.
  2.37
• Dynamic Deep Learning Based Super-Resolution For The Shallow Water Equations (2024)
  Maximilian Witte et al.
  2.15
• Automated Derivation of Lattice Boltzmann Methods for Systems of Conservation Laws (2026)
  Adrian Kummerl\"ander et al.
  2.00
• Unveiling the hidden reaction kinetic network of carbon dioxide in supercritical aqueous solutions (2024)
  Chu Li et al.
  1.99
• Tuning Colloidal Reactions (2023)
  Ryan Krueger et al.
  1.93
• Miller-Index-Based Latent Crystallographic Fracture Plane Reasoning and generation with Vision-Language Models (2026)
  Qinwu Xu et al.
  1.89
• Split-Evolution Quantum Phase Estimation for Particle-Conserving Hamiltonians (2026)
  Megan Cerys Rowe et al.
  1.83
• Neural Operator Representation of Granular Micromechanics-based Failure Envelope (2026)
  Jinkyo Han et al.
  1.83
• Unraveling Lithium Dynamics in Solid Electrolyte Interphase: From Graph Contrastive Learning to Transport Pathways (2026)
  Qiye Guan et al.
  1.78
• Towards Efficient and Stable Ocean State Forecasting: A Continuous-Time Koopman Approach (2026)
  Rares Grozavescu et al.
  1.78
• Glassy phase transition in immiscible steady-state two-phase flow in porous media (2026)
  Santanu Sinha et al.
  1.78
• Stable, Fast, and Accurate Kohn-Sham Inversion in Gaussian Basis for Open Shell Molecular and Condensed Phase Systems via Density Matrix Penalization (2026)
  Ziwei Chai and Sandra Luber
  1.78
• Characterizing Atomistic Transitions Using Cross-scale Graph-pooled Chebyshev Signatures (2026)
  Rostyslav Hnatyshyn and Danny Perez
  1.78
• A Stochastic Cluster Expansion for Electronic Correlation in Large Systems (2026)
  Annabelle Canestraight et al.
  1.72
• A T-matrix scattering formalism for electron-beam spectroscopy (2026)
  P. Elli Stamatopoulou and Carsten Rockstuhl
  1.72
• Neural-POD: A Plug-and-Play Neural Operator Framework for Infinite-Dimensional Functional Nonlinear Proper Orthogonal Decomposition (2026)
  Changhong Mou et al.
  1.72
• Exact Discrete Stochastic Simulation with Deep-Learning-Scale Gradient Optimization (2026)
  Jose M. G. Vilar and Leonor Saiz
  1.72
• New RVE concept and FFT methods in micromechanics of composites subjected to body force with compact support (2026)
  Valeriy A. Buryachenko
  1.67
• Learning Stiff Dynamical Operators: Scaling, Fast-Slow Excitation, and Eigen-Consistent Neural Models (2026)
  Mauro Valorani
  1.67
• Programmable Switching of Molecular Transitions via Plasmonic Toroidal Nanoantennae (2025)
  Arda Gulucu and Emre Ozan Polat
  1.61
• A Frenet frame analysis of protein geometry: hints for secondary structure assignments (2025)
  M. Prados et al.
  1.61
• MaxwellLink: A unified framework for self-consistent light-matter simulations (2025)
  Xinwei Ji et al.
  1.61
• DoNOF 2.0: A modern Open-Source Electronic Structure Program for Natural Orbital Functionals (2025)
  Juan Felipe Huan Lew-Yee and Ion Mitxelena and Jorge M. del Campo and and Mario Piris
  1.61