A PVW-based framework predicts viscoelastic crack delay times and crack evolution under arbitrary loads while introducing a path-independent J-integral that yields a generalized Griffith criterion for delayed fracture.
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background 23representative citing papers
An adaptive fine-tuning workflow for foundation-model MLIPs enables efficient CSP in the CaFeNi ternary, reproducing the low-pressure hull and predicting a new phase Ca6FeNi stable above 100 GPa.
LADeQ is an LLM-driven workflow that autonomously discovers and implements approximation algorithms for CCSD and CISD calculations, delivering speedups while respecting user-specified error tolerances.
GLENS uses diffusion models on solver iterates to generate high-quality and diverse initial guesses for multimodal non-convex optimization, leading to faster solver convergence.
Nanopillar geometry activates otherwise suppressed optical transitions in SiC divacancy and NV centers by transforming the excitation polarization inside the sub-wavelength structure.
Electrochemical oxidation strips Pb from Au2PbP2 to produce the polar noncentrosymmetric superconductor Au2Pb0.914P2 with Tc=1.52 K via Jahn-Teller-driven structural rearrangement.
3D Monte Carlo photon transport in spinodal aerogels shows the solid phase receives 50-70% more light than volume averages at high porosities due to channelling, producing a 34% shift in kinetic descriptors compared to diffusion approximations.
A nanophotonic-enhanced SHG platform with a new overlap-integral formalism enables quantitative probing of light-driven interfacial dynamics, showing electrolyte-dependent spectral shifts and intensity-dependent susceptibility changes at silicon-oxide-electrolyte interfaces.
VQE-PDFT hybrid framework computes electron transfer in ErCRY4 cryptochrome protein with rates aligning to experiments using quantum circuits and QM/MM modeling.
SynLaD uses a latent diffusion transformer with dual decoders to generate 3D molecules and their synthesis pathways conditioned on pharmacophore profiles, outperforming baselines on analogue generation tasks.
Ultrafast spectroscopy and modeling show conical intersections driven by vibronic modes enable rapid 4T2 to 2E intersystem crossing in Cr(acac)3 despite weak spin-orbit coupling.
Develops and implements a unified collinear/non-collinear formalism in four-component Dirac-Kohn-Sham theory with G-spinors, benchmarked on open-shell hydrides and showing improved H2 dissociation behavior.
Microwave resonator and DC transport measurements identify qualitative signatures of multilevel π-junctions in gate voltage and inductive/dissipative response in a Ge/SiGe quantum dot.
MoOCl2 shows intrinsic plasmon-polariton canalization at the low-loss Drude crossing point, remaining directional over a broad window and tunable by thickness into the 4.5-6 μm range.
Autoregressive LSTM and Transformer models achieve 98% top-1 accuracy predicting next eluting m/z bin from prior sequence features in lipidomics data across cohorts.
A graph-based technique splits ambiguous instances into multiple points in DR projections to reduce partial neighborhood embedding and reveal hidden memberships.
Drift-React produces full minimum energy pathways for reactions in a single step via SE(3) drifting fields, matching TS accuracy of iterative models with orders-of-magnitude speedup on Transition1x and Halo8 datasets.
Sparse sampling of reflectance with five strategically chosen near-IR bandpass filters combined with a multivariate Gaussian model enables non-destructive thickness mapping of 3R-MoS2 on PDMS up to 691 nm with average 8.3 nm 95% CI width.
CASSCF-NEVPT2 calculations map the excited-state fine structure, pseudo-Jahn-Teller distortion, singlet-triplet crossings, and pressure dependence of the V_B^- center in hBN.
Oligothiophene-filled BNNTs form weakly emissive, length-dependent heterogeneous ensembles without J-aggregate radiative enhancement, while Nile Red shows dielectric tuning of its charge-transfer state.
Benchmark across 78 endpoint-split entries finds classical ML winning 47.4% of best performances over pretrained models, GNNs, and LLMs, with performance depending on model-task-split fit rather than scale.
DenSNet learns the Hohenberg-Kohn map to electron density with equivariant networks and delta-learning, then maps density to energy, producing stable MD trajectories whose infrared spectra match experiment and DFT on ethanol, ethanethiol, resorcinol, and polythiophene oligomers.
In polydisperse colloidal rod suspensions the average orientation relaxation time after flow cessation decreases with increasing pre-shear rate as the dominant rod subpopulation shifts from long to short rods.
A new asymptotically gauge-invariant HHO discretization for magnetic Schrödinger equations on polyhedral meshes achieves optimal convergence and stable ground states.
citing papers explorer
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Theory of fracture initiation and propagation in viscoelastic media
A PVW-based framework predicts viscoelastic crack delay times and crack evolution under arbitrary loads while introducing a path-independent J-integral that yields a generalized Griffith criterion for delayed fracture.
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Adaptive fine-tuning of foundation models for crystal structure prediction: Discovery of high-pressure phases in the CaFeNi system
An adaptive fine-tuning workflow for foundation-model MLIPs enables efficient CSP in the CaFeNi ternary, reproducing the low-pressure hull and predicting a new phase Ca6FeNi stable above 100 GPa.
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LLM-Guided Test-Time Discovery of Quantum-Chemical Approximation Algorithms
LADeQ is an LLM-driven workflow that autonomously discovers and implements approximation algorithms for CCSD and CISD calculations, delivering speedups while respecting user-specified error tolerances.
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GLENS: Global Search via Learning from Solver Iterates with Diffusion Models
GLENS uses diffusion models on solver iterates to generate high-quality and diverse initial guesses for multimodal non-convex optimization, leading to faster solver convergence.
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Seeing the forbidden: overcoming optical selection rules through nanophotonic integration
Nanopillar geometry activates otherwise suppressed optical transitions in SiC divacancy and NV centers by transforming the excitation polarization inside the sub-wavelength structure.
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Stripping Symmetry: Electrochemical Oxidation to a Superconducting Polar Metal in Au2Pb0.914P2
Electrochemical oxidation strips Pb from Au2PbP2 to produce the polar noncentrosymmetric superconductor Au2Pb0.914P2 with Tc=1.52 K via Jahn-Teller-driven structural rearrangement.
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Three-dimensional photon transport in spinodal photocatalytic aerogels: how bicontinuous morphology controls kinetic rate constants
3D Monte Carlo photon transport in spinodal aerogels shows the solid phase receives 50-70% more light than volume averages at high porosities due to channelling, producing a 34% shift in kinetic descriptors compared to diffusion approximations.
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Revealing Light-Driven Dynamics at Nanostructured Solid-Liquid Interfaces with In-Situ SHG
A nanophotonic-enhanced SHG platform with a new overlap-integral formalism enables quantitative probing of light-driven interfacial dynamics, showing electrolyte-dependent spectral shifts and intensity-dependent susceptibility changes at silicon-oxide-electrolyte interfaces.
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Quantum-Classical Hybrid Computation of Electron Transfer in a Cryptochrome Protein via VQE-PDFT and Multiscale Modeling
VQE-PDFT hybrid framework computes electron transfer in ErCRY4 cryptochrome protein with rates aligning to experiments using quantum circuits and QM/MM modeling.
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SynLaD: Latent Diffusion for Generating Synthesizable Molecules Conditioned on 3D Pharmacophore Profiles
SynLaD uses a latent diffusion transformer with dual decoders to generate 3D molecules and their synthesis pathways conditioned on pharmacophore profiles, outperforming baselines on analogue generation tasks.
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Conical Intersections Enable Ultrafast Molecular Spin Control in a Chromium Complex
Ultrafast spectroscopy and modeling show conical intersections driven by vibronic modes enable rapid 4T2 to 2E intersystem crossing in Cr(acac)3 despite weak spin-orbit coupling.
-
A unified formalism for collinear and non-collinear approaches in the four-component Dirac-Kohn-Sham theory based on G-spinors
Develops and implements a unified collinear/non-collinear formalism in four-component Dirac-Kohn-Sham theory with G-spinors, benchmarked on open-shell hydrides and showing improved H2 dissociation behavior.
-
Multi-level {\pi}-junction in a proximitized Ge/SiGe quantum dot probed by an on-chip superconducting microwave resonator
Microwave resonator and DC transport measurements identify qualitative signatures of multilevel π-junctions in gate voltage and inductive/dissipative response in a Ge/SiGe quantum dot.
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Intrinsic plasmon canalization in the biaxial van der Waals crystal MoOCl$_2$
MoOCl2 shows intrinsic plasmon-polariton canalization at the low-loss Drude crossing point, remaining directional over a broad window and tunable by thickness into the 4.5-6 μm range.
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The Language of Elution: Autoregressive Prediction of the Next Feature in Untargeted LC-HRMS Lipidomics
Autoregressive LSTM and Transformer models achieve 98% top-1 accuracy predicting next eluting m/z bin from prior sequence features in lipidomics data across cohorts.
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When One Point Is Not Enough: Addressing Ambiguous Instances in Dimensionality Reduction by Splitting
A graph-based technique splits ambiguous instances into multiple points in DR projections to reduce partial neighborhood embedding and reveal hidden memberships.
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Drift-React: One-step Generation of Reaction Pathways via SE(3) Drifting Fields
Drift-React produces full minimum energy pathways for reactions in a single step via SE(3) drifting fields, matching TS accuracy of iterative models with orders-of-magnitude speedup on Transition1x and Halo8 datasets.
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Sparse Spectral Imaging for Thickness Mapping of 3R-MoS$_2$ on PDMS
Sparse sampling of reflectance with five strategically chosen near-IR bandpass filters combined with a multivariate Gaussian model enables non-destructive thickness mapping of 3R-MoS2 on PDMS up to 691 nm with average 8.3 nm 95% CI width.
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An extended ab initio theory of the V$_{\text{B}}^-$ center in hBN: excited states, Jahn-Teller distortion, and pressure dependence
CASSCF-NEVPT2 calculations map the excited-state fine structure, pseudo-Jahn-Teller distortion, singlet-triplet crossings, and pressure dependence of the V_B^- center in hBN.
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Liquid-phase encapsulation of $\pi$-conjugated dyes in boron nitride nanotubes: Ensemble and single-nanotube optical characterization
Oligothiophene-filled BNNTs form weakly emissive, length-dependent heterogeneous ensembles without J-aggregate radiative enhancement, while Nile Red shows dielectric tuning of its charge-transfer state.
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Do Larger Models Really Win in Drug Discovery? A Benchmark Assessment of Model Scaling in AI-Driven Molecular Property and Activity Prediction
Benchmark across 78 endpoint-split entries finds classical ML winning 47.4% of best performances over pretrained models, GNNs, and LLMs, with performance depending on model-task-split fit rather than scale.
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Enhancing molecular dynamics with equivariant machine-learned densities
DenSNet learns the Hohenberg-Kohn map to electron density with equivariant networks and delta-learning, then maps density to energy, producing stable MD trajectories whose infrared spectra match experiment and DFT on ethanol, ethanethiol, resorcinol, and polythiophene oligomers.
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Flow-history-dependent orientational relaxation in dilute polydisperse colloidal rod suspensions
In polydisperse colloidal rod suspensions the average orientation relaxation time after flow cessation decreases with increasing pre-shear rate as the dominant rod subpopulation shifts from long to short rods.
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Asymptotic gauge-invariant Hybrid High-Order method for magnetic Schr\"odinger equations
A new asymptotically gauge-invariant HHO discretization for magnetic Schrödinger equations on polyhedral meshes achieves optimal convergence and stable ground states.
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Simultaneous Fragment Docking for Geometrically Linkable Pose Pairs
Q-SFD, a QUBO formulation for simultaneous fragment docking with an added inter-fragment distance term, approximately doubles top-1 recovery of reconstruction-feasible pose pairs and places at least one feasible pair in the top-5 for over 90% of benchmark cases without losing pose accuracy.
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Telecom C-band single-photon sources with a semiconductor-dielectric microresonator
Hybrid semiconductor-dielectric microresonator with quantum dot delivers 11% end-to-end efficiency for polarized telecom C-band single photons.
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Shining light on short-range atomic ordering in semiconductors alloys
Short-range order in GeSn alloys directly influences bandgap and can be tuned by annealing, as measured by a new ML-enabled EXAFS analysis linked to photoluminescence data.
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Development and large-scale benchmarks of a protein--ligand absolute binding free energy toolkit
Felis toolkit delivers zero-shot absolute binding free energy calculations with ligand ranking performance comparable to state-of-the-art relative methods across 43 protein targets and 859 ligands.
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Evidence for Many-Body States in NiPS$_3$ Revealed by Angle-Resolved Photoelectron Spectroscopy
ARPES on NiPS3 reveals a many-body feature at the valence band edge matching mixed d7 and d8L multiplet states from NiS6 cluster diagonalization, indicating local Ni-S physics beyond mean-field theory.
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Quantum Simulation of Ligand-like Molecules through Sample-based Quantum Diagonalization in Density Matrix Embedding Framework
DMET combined with SQD on IBM Eagle hardware achieves chemical accuracy for ground-state energies of low-symmetry ligand-like molecules.
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Mapping the strong-to-weak coupling crossover in polymer-film microcavity lasers
Continuous cavity-length tuning in MeLPPP microcavities maps the strong-to-weak coupling crossover, revealing an 18-fold lasing-threshold increase, a universal V-shaped emission blueshift, and persistent vibron-mediated relaxation.
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Bayesian E(3)-Equivariant Interatomic Potential with Iterative Restratification of Many-body Message Passing
Bayesian E(3)-equivariant MLPs with joint energy-force NLL loss achieve competitive accuracy while enabling uncertainty-guided active learning, OOD detection, and calibration.
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Reproducible Ohmic bismuth contacts to $\textrm{MoS}_2$ nanotubes and nanoribbons
Bismuth contacts to vapor-phase-grown MoS2 nanotubes and nanoribbons are fabricated reproducibly, yielding finite room-temperature two-point resistances with median 340 kΩ in a large series.
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HF Etching and Silanization: Evidence for the Role of Surface Hydroxyl Groups in Silicon Nitride Resonator Loss
Surface modification experiments on SiNx resonators indicate that hydroxyl groups contribute to mechanical dissipation and that silanization can reduce it.
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Uncertainty-aware reinforcement learning for chemical language models
Uncertainty-aware RL for chemical language models raises true hit rate from 0.5 to 0.75 by favoring low-uncertainty regions during optimization.
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ARIA: A Causal-Aware Framework for Rescuing LLM Reasoning in Trustworthy Materials Discovery
ARIA is a three-tier causal framework that conditions LLM knowledge use on mechanistic completeness for forward prediction and inverse design of 2D materials, producing auditable traces.
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Deciphering Noise in tip--sample Interactions: Insights into Nanoscale Dynamics
Tip-sample interaction noise in ambient DAFM arises from stochastic nanoscopic liquid neck formation and rupture, providing chemical contrast complementary to KPFM.
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Plasma Etch Process Optimization for Photonic-Grade Diamond-on-Insulator Substrates and Thickness Evaluation using Colorimetry
Plasma etch recipe produces photonic-grade diamond-on-insulator films from bonded SCD membranes and enables 5 nm resolution thickness mapping via colorimetry on standard microscope images.
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The Fuel Optimizer: A Data-Driven Numerical Framework for Formulation of Aviation Turbine Fuel
Data-driven inverse design framework using surrogate modeling and genetic algorithms to optimize aviation fuel blends for reduced pollutant emissions under property and composition constraints.
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Persistent singlet electronic character in the multiexcitonic triplet-pair state of strongly coupled pentacene singlet fission dimers
Polarization-controlled spectroscopy on conformationally flexible pentacene dimers shows persistent singlet-triplet mixing in the bound (TT1)1 state across bridging motifs, with decorrelation outcompeted by decay.
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Magnetic domains reconfiguration on the Fe3O4(110) surface across the Verwey transition by Spin-Polarized Low-Energy Electron Microscopy
SPLEEM imaging shows magnetic domains on Fe3O4(110) reconfigure from <111> easy axes at room temperature to in-plane [100] and [001] directions below the Verwey transition, with no out-of-plane component detected.
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Evolution of Hypoequilibrium States in Steepest Entropy Ascent Models for Nonequilibrium Quantum Thermodynamics
Formal proof that M-th order hypoequilibrium states constitute an invariant manifold under SEAQT evolution, with connection to RCCE for reduced-order modeling of nonequilibrium quantum systems.
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MetaboKG: An Analysis-centric Knowledge Graph Framework for Untargeted Metabolomics
MetaboKG supplies a transformation workflow, semantic model based on PROV-O/SIO and domain ontologies, and Universal Annotation Identifier to enable graph-based integration and SPARQL queries over 680 GNPS molecular networking results.
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THEMol dataset: Torsion, Hessian, and Energy of Molecules
THEMol is a new large dataset of torsion, Hessian, energy, and multipole data from DFT for closed-shell organic molecules, organized into five subsets for use in molecular potential development.
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Systematic Fine-Tuning of MACE Interatomic Potentials for Catalysis
Fine-tuned MACE MLIPs achieve lower mean absolute errors on catalytic reaction energies and barriers than from-scratch models, with a large fine-tuned model performing best on both metallic and oxide systems including out-of-distribution cases.
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MicroDiffuse3D: A Foundation Model for 3D Microscopy Imaging Restoration
MicroDiffuse3D is a foundation model that restores 3D microscopy images under sparse super-resolution, joint degradation, and low-SNR denoising, reporting 10.58% segmentation and 15.59% line-profile gains over baselines.
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TDDFT Gradients and Nonadiabatic Couplings with Minimal Auxiliary Basis Set Approximation for Fewest-Switches Surface Hopping Dynamics
Implements TDDFT-ris with density fitting and approximate Z-vector for fast excited-state gradients and nonadiabatic couplings in FSSH dynamics, claiming negligible errors and high efficiency for medium-sized systems.
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OptimusKG: Unifying biomedical knowledge in a modern multimodal graph
OptimusKG is a labeled property graph unifying biomedical knowledge from structured sources into 190,531 nodes of 10 types and 21.8 million edges of 26 types, with 70% of sampled edges supported by literature evidence via PaperQA3 validation.
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Propagation, generation, and utilization of topologically trivial magnetic solitons in magnetic nanowires
Approximate analytical solutions for 1D topologically trivial magnetic solitons in nanowires are presented with numerical validation, nonlinear interface behavior, pulse-based generation, and application to controlled domain wall driving.
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Electron dynamics mediate the water-carbon {\pi} bond
Electron dynamics in the aromatic pi cloud quench and amplify specific vibrational signals from a single water molecule bound to pyrene anion.