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New Journal of Physics
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Encoding molecular structures in quantum machine learning
Machine Learning Science and Technology
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Compositional Control of Aging Kinetics in TDP-43 Condensates
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How accurate are DFT forces? Unexpectedly large uncertainties in molecular datasets
The Journal of Chemical Physics
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Inhibition of IRAK4 by microbial trimethylamine blunts metabolic inflammation and ameliorates glycemic control.
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Comparison of protein-glycosaminoglycan interactions in ff14sb/GLYCAM06j and CHARMM36m force fields
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Topological Ring Currents in Open-Shell Homologues of Clar's Goblet and Triangulene.
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Monte Carlo methods, 70 years after "Equation of state calculations by fast computing machines" by Nicholas Metropolis, Arianna Rosenbluth, Marshall Rosenbluth, Augusta Teller, and Edward Teller (1953)
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Multiscale structure of chromatin condensates explains phase separation and material properties
Science (New York, N.Y.)
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Author Correction: The first-principles phase diagram of monolayer nanoconfined water.
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Unveiling the scaling laws behind spin-phonon enhanced decorrelation in spin chains
Physical Review B
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A note on the minimal pairwise distance in optimal Lennard-Jones N-body clusters
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Analysis of long-range contacts across cell types outlines a core sequence determinant of 3D genome organization.
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A foundation model for atomistic materials chemistry.
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Cyclically sheared colloidal gels: structural change and delayed failure time
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Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
Journal of chemical theory and computation
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Visualising the Energy Landscape for a Molecular Dynamics Trajectory
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Vibrational energy landscapes and energy flow in GPCRs: comparison between class A and class B GPCRs using all atom and coarse-grained models
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Determination of nucleotide-nucleotide and nucleotide-amino acid binding interactions from all-atom potential-of-mean-force calculations
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Oct4 clusters promote DNA accessibility by enhancing chromatin plasticity
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Design and Structural Transformations of Zinc(II) Knotted Cage Frameworks
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Entropy production rate in thermodynamically consistent flocks
New Journal of Physics
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