FMO-xTB implements FMO2 and FMO3 expansions with GFN1-xTB including analytic gradients, achieving near-linear scaling and high accuracy on benchmarks like water clusters, organic aggregates, polyalanine, and B-DNA.
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DGLD applies domain-gated latent diffusion with label-quality gating and multi-task guidance to discover 12 novel energetic material leads validated by DFT, outperforming SMILES-LSTM, SELFIES-GA, and REINVENT baselines in novelty and on-target performance.
BN doping renders the planar-to-Dewar isomerization asymmetric via a B-C stabilized metastable intermediate whose transition state resembles an S0/S1 conical intersection, and targeted substitution red-shifts S1 while boosting oscillator strength and Dewar yield.
Skala is a neural XC functional trained on wavefunction data that beats state-of-the-art hybrids on main-group chemistry benchmarks at semi-local computational cost.
CUTS-GPR performs numerically exact Gaussian process regression with near-linear scaling in training points N and low-order polynomial scaling in dimensions D by exploiting additive kernels on incomplete grids.
High-throughput xTB screening of 747 experimental TADF molecules identifies D-A-D architectures and 50-90° torsional angles as favorable for small ΔE_ST, plus 127 candidates meeting ΔE_ST < 0.1 eV and f > 0.1.
citing papers explorer
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FMO-xTB: Fragment molecular orbital method with GFN1-xTB for large-scale quantum-mechanical simulations
FMO-xTB implements FMO2 and FMO3 expansions with GFN1-xTB including analytic gradients, achieving near-linear scaling and high accuracy on benchmarks like water clusters, organic aggregates, polyalanine, and B-DNA.
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DGLD: Domain-Gated Latent Diffusion for the Discovery of Novel Energetic Materials
DGLD applies domain-gated latent diffusion with label-quality gating and multi-task guidance to discover 12 novel energetic material leads validated by DFT, outperforming SMILES-LSTM, SELFIES-GA, and REINVENT baselines in novelty and on-target performance.
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Asymmetric Planar-to-Dewar Isomerisation in BN-Doped Naphthalene: Mechanistic Implications for Molecular Solar Thermal Storage
BN doping renders the planar-to-Dewar isomerization asymmetric via a B-C stabilized metastable intermediate whose transition state resembles an S0/S1 conical intersection, and targeted substitution red-shifts S1 while boosting oscillator strength and Dewar yield.
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Accurate and scalable exchange-correlation with deep learning
Skala is a neural XC functional trained on wavefunction data that beats state-of-the-art hybrids on main-group chemistry benchmarks at semi-local computational cost.
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Don't Get Your Kroneckers in a Twist: Gaussian Processes on High-Dimensional Incomplete Grids
CUTS-GPR performs numerically exact Gaussian process regression with near-linear scaling in training points N and low-order polynomial scaling in dimensions D by exploiting additive kernels on incomplete grids.
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Data-Driven Design Rules for TADF Emitters from a High-Throughput Screening of 747 Molecules
High-throughput xTB screening of 747 experimental TADF molecules identifies D-A-D architectures and 50-90° torsional angles as favorable for small ΔE_ST, plus 127 candidates meeting ΔE_ST < 0.1 eV and f > 0.1.