1. Three-Photon Bayesian Imaging of Ortho-Positronium
   2026/07/30 by L. Raczynski, W. Krzemien, A. Coussat +5 · 1 voice
   Physics and Astronomy · Computer Science · #physics.med-ph #cs.CV #physics.comp-ph
2. Rem3Di: Learning smooth, chiral 3D molecular descriptors from atomistic foundation models
   2026/07/22 by Steffen Wedig, Felix Burton, Rokas Elijošius +2 · 1 voice
   #physics.chem-ph #physics.atm-clus #physics.comp-ph
3. Reconstructing local environments from concise atomistic representations
   2026/07/22 by Jigyasa Nigam, Tuong Phung, Ameya Daigavane +2 · 1 citation
   #physics.comp-ph #physics.chem-ph
4. DFT+U+V is equivalent to DFT+U with density-dependent hybridized projectors
   2026/07/20 by Edward Linscott, Alberto Carta, Nicola Marzari · 1 voice
   #cond-mat.mtrl-sci #cond-mat.str-el #physics.chem-ph #physics.comp-ph
5. A Tool-Invariant Framework for Teaching and Assessing Computational Methods in the Age of Agentic AI
   2026/07/17 by Larry Engelhardt · 1 voice
   #physics.ed-ph #physics.comp-ph
6. A Physical Theory of Backpropagation: Exact Gradients from the Least-Action Principle
   2026/02/02 by Antonino Emanuele Scurria · 1 voice
   Computer Science · Physics and Astronomy · #cs.LG #cs.AI #cs.NE #physics.class-ph #physics.comp-ph
7. Knowledge Distillation of a Protein Language Model Yields a Foundational Implicit Solvent Model
   2026/01/08 by Justin Airas, Bin Zhang · 3 voices
   Biochemistry, Genetics and Molecular Biology · Materials Science · Physics and Astronomy · #Machine Learning in Materials Science #Protein Structure and Dynamics #Quantum many-body systems #physics.bio-ph #physics.chem-ph #physics.comp-ph
8. Boltzmann generators for amorphous particle systems
   2025/12/18 by Louis Grenioux, Leonardo Galliano, Grenioux, Louis +7 · 1 citation
   #stat.ML #cond-mat.stat-mech #cs.LG #physics.comp-ph
9. DoNOF 2.0: A modern Open-Source Electronic Structure Program for Natural Orbital Functionals
   2025/12/15 by Juan Felipe Huan Lew-Yee, Ion Mitxelena, Lew-Yee, Juan Felipe Huan +5 · 1 voice · 1 citation
   Chemistry · Materials Science · Physics and Astronomy · #Molecular spectroscopy and chirality #Nonlinear Optical Materials Research #Spectroscopy and Quantum Chemical Studies #cond-mat.str-el #physics.chem-ph #physics.comp-ph
10. Physics Steering: Causal Control of Cross-Domain Concepts in a Physics Foundation Model
    2025/11/25 by Rio Alexa Fear, Payel Mukhopadhyay, Fear, Rio Alexa +8 · 2 voices · 2 citations
    Computer Science · Materials Science · #Explainable Artificial Intelligence (XAI) #Machine Learning in Materials Science #Multimodal Machine Learning Applications #cs.AI #cs.LG #physics.comp-ph
11. Machine Learning for RNA Secondary Structure Prediction: a review of current methods and challenges
    2025/11/04 by Giuseppe Sacco, Sacco, Giuseppe, Giovanni Bussi +3 · 2 voices · 2 citations
    Biochemistry, Genetics and Molecular Biology · Physics and Astronomy · #Biological Physics (physics.bio-ph) #Biomolecules (q-bio.BM) #Computational Physics (physics.comp-ph) #FOS: Biological sciences #FOS: Physical sciences #Machine Learning in Bioinformatics #RNA and protein synthesis mechanisms #RNA modifications and cancer #physics.bio-ph #physics.comp-ph #q-bio.BM
12. The CP2K Program Package Made Simple
    2025/08/21 by Marcella Iannuzzi, Jan Wilhelm, Iannuzzi, Marcella +56 · 1 voice · 3 citations
    Chemistry · Materials Science · Physics and Astronomy · #Computational Physics (physics.comp-ph) #Disordered Systems and Neural Networks (cond-mat.dis-nn) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Soft Condensed Matter (cond-mat.soft) #Statistical Mechanics (cond-mat.stat-mech) #cond-mat.dis-nn #cond-mat.mtrl-sci #cond-mat.soft #cond-mat.stat-mech #physics.comp-ph
13. Universal Machine Learning Potential for Systems with Reduced Dimensionality
    2025/08/21 by Giulio Benedini, Benedini, Giulio, Antoine Loew +8 · 1 voice · 3 citations
    Materials Science · Physics and Astronomy · #2D Materials and Applications #Machine Learning in Materials Science #Quantum many-body systems #cond-mat.mtrl-sci #physics.comp-ph
14. Simulating Quantum Turbulence with Matrix Product States
    2025/08/17 by Felipe Gómez-Lozada, Gómez-Lozada, Felipe, Nicolas Perico-García +7 · 2 citations
    #quant-ph #physics.comp-ph
15. Multiscale patterns of migration flows in Austria: regionalization, administrative barriers, and urban-rural divides
    2025/07/15 by Thomas Robiglio, Martina Contisciani, Robiglio, Thomas +5 · 1 voice · 1 citation
    #physics.soc-ph #physics.comp-ph #stat.AP #stat.ME
16. MOFClassifier: A Machine Learning Approach for Validating Computation-Ready Metal-Organic Frameworks
    2025/06/16 by Guobin Zhao, Pengyu Zhao, Zhao, Guobin +3 · 1 voice · 2 citations
    Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci #physics.chem-ph #physics.comp-ph
17. The QUEST Database of Highly-Accurate Excitation Energies
    2025/06/13 by Pierre-François Loos, Pierre‐François Loos, Loos, Pierre-François +9 · 1 voice · 9 citations
    Physics and Astronomy · Materials Science · #physics.chem-ph #cond-mat.mtrl-sci #cond-mat.str-el #nucl-th #physics.comp-ph
18. Distillation of atomistic foundation models across architectures and chemical domains
    2025/06/12 by John L. A. Gardner, Daniel F. Thomas du Toit, Gardner, John L. A. +19 · 3 voices · 3 citations
    #physics.comp-ph
19. Towards AI-assisted Neutrino Flavor Theory Design
    2025/06/09 by Jason Benjamin Baretz, Max Fieg, Baretz, Jason Benjamin +11 · 1 voice · 1 citation
    #hep-ph #cs.LG #physics.comp-ph #stat.ML
20. SESaMo: Symmetry-Enforcing Stochastic Modulation for Normalizing Flows
    2025/05/26 by Janik Kreit, Dominic Schuh, Kreit, Janik +5 · 2 citations
    #cs.LG #cond-mat.str-el #hep-lat #physics.comp-ph
21. Accurate Modeling of Interfacial Thermal Transport in van der Waals Heterostructures via Hybrid Machine Learning and Registry-Dependent Potentials
    2025/05/01 by Wenwu Jiang, Jiang, Wenwu, Hekai Bu +11 · 2 citations
    #physics.comp-ph
22. FEAT: Free energy Estimators with Adaptive Transport
    2025/04/15 by Jiajun He, Yuanqi Du, He, Jiajun +12 · 1 voice · 4 citations
    Materials Science · Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #Machine Learning in Materials Science #Quantum many-body systems #cs.LG #physics.chem-ph #physics.comp-ph #stat.ML
23. Simulating quantum dynamics in two-dimensional lattices with tensor network influence functional belief propagation
    2025/04/10 by Gunhee Park, Park, Gunhee, Johnnie Gray +3 · 1 voice · 14 citations
    #quant-ph #cond-mat.str-el #physics.comp-ph
24. Machine learning interatomic potential can infer electrical response
    2025/04/07 by Peichen Zhong, Zhong, Peichen, Dongjin Kim +5 · 1 voice · 7 citations
    Chemistry · Materials Science · #Electronic and Structural Properties of Oxides #Inorganic Chemistry and Materials #Machine Learning in Materials Science #cond-mat.mtrl-sci #cs.LG #physics.chem-ph #physics.comp-ph
25. PINNverse: Accurate parameter estimation in differential equations from noisy data with constrained physics-informed neural networks
    2025/04/07 by Marius Almanstötter, Roman Vetter, Almanstötter, Marius +3 · 1 voice · 1 citation
    Computer Science · Materials Science · Physics and Astronomy · #Gaussian Processes and Bayesian Inference #Machine Learning in Materials Science #Model Reduction and Neural Networks #cs.AI #cs.LG #physics.comp-ph
26. Ab-initio simulation of excited-state potential energy surfaces with transferable deep quantum Monte Carlo
    2025/03/25 by Zeno Schätzle, Schätzle, Zeno, P. Bernát Szabó +6 · 2 voices
    #physics.chem-ph #cs.LG #physics.comp-ph
27. Energy Efficiency trends in HPC: what high-energy and astrophysicists need to know
    2025/03/21 by Estela Suarez, Jorge Amaya, Suarez, Estela +11 · 1 voice · 3 citations
    Computer Science · Physics and Astronomy · #Computational Physics (physics.comp-ph) #Cosmology and Nongalactic Astrophysics (astro-ph.CO) #Distributed #FOS: Computer and information sciences #FOS: Physical sciences #High Energy Physics - Experiment (hep-ex) #High Energy Physics - Lattice (hep-lat) #Parallel #Solar and Stellar Astrophysics (astro-ph.SR) #and Cluster Computing (cs.DC) #astro-ph.CO #astro-ph.SR #cs.DC #hep-ex #hep-lat #physics.comp-ph
28. A Set of Tutorials for the LAMMPS Simulation Package
    2025/03/18 by Simon Gravelle, Gravelle, Simon, Cecilia M. S. Alvares +5 · 4 voices
    Engineering · Physics and Astronomy · #physics.comp-ph #cond-mat.stat-mech
29. ELECTRA: A Cartesian Network for 3D Charge Density Prediction with Floating Orbitals
    2025/03/11 by Jonas Elsborg, Luca Thiede, Elsborg, Jonas +8 · 1 voice · 2 citations
    Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Machine Learning in Materials Science #Quantum many-body systems #cs.LG #physics.chem-ph #physics.comp-ph
30. Can machines learn density functionals? Past, present, and future of ML in DFT
    2025/03/03 by Ryosuke Akashi, Mihira Sogal, Akashi, Ryosuke +3 · 1 voice · 1 citation
    #physics.comp-ph #cond-mat.mtrl-sci #physics.chem-ph

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