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Computational chemistry

Papers

Showing 5160 of 122 papers

TitleStatusHype
Decoding the Molecular Universe -- Workshop Report0
Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents0
A Topological Distance Measure between Multi-Fields for Classification and Analysis of Shapes and Data0
Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations0
Have ASkotch: A Neat Solution for Large-scale Kernel Ridge Regression0
HOAX: A Hyperparameter Optimization Algorithm Explorer for Neural Networks0
How Do Large Language Models Understand Graph Patterns? A Benchmark for Graph Pattern Comprehension0
Graph Fourier Neural ODEs: Modeling Spatial-temporal Multi-scales in Molecular Dynamics0
Compressive Fourier collocation methods for high-dimensional diffusion equations with periodic boundary conditions0
Generative artificial intelligence for computational chemistry: a roadmap to predicting emergent phenomena0
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