Showing 1–15 of 15 results
/ Date/ Name
Apr 18, 2023Parameterized Neural Networks for FinanceSep 20, 2017The octet rule in chemical space: Generating virtual moleculesDec 12, 2023Feature-based prediction of properties of cross-linked epoxy polymers by molecular dynamics and machine learning techniquesNov 24, 2023LLamol: A Dynamic Multi-Conditional Generative Transformer for De Novo Molecular DesignJun 17, 2021Similarity of particle systems using an invariant root mean square deviation measureMar 12, 2026Gaussian Process Regression-based Knowledge Distillation Framework for Simultaneous Prediction of Physical and Mechanical Properties of Epoxy PolymersAug 18, 2023Predicting Properties of Oxide Glasses Using Informed Neural NetworksJun 15, 2023On the Interplay of Subset Selection and Informed Graph Neural NetworksJan 10, 2017ATK-ForceField: A New Generation Molecular Dynamics Software PackageNov 19, 2024On Multilevel Energy-Based Fragmentation MethodsNov 16, 2016An Adaptive Multiscale Approach for Electronic Structure MethodsDec 8, 2025Materium: An Autoregressive Approach for Material GenerationMar 10, 2026Flexible Cutoff Learning: Optimizing Machine Learning Potentials After TrainingNov 16, 2016Localized Coulomb Descriptors for the Gaussian Approximation PotentialAug 6, 2022Interatomic-Potential-Free, Data-Driven Molecular Dynamics