Fortran 2003 code to generate molecular spectra, partition functions, lifetimes, cooling functions etc using ExoMol line lists
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Updated
Jun 28, 2024 - Fortran
Fortran 2003 code to generate molecular spectra, partition functions, lifetimes, cooling functions etc using ExoMol line lists
A fragment-based molecular assembly toolkit
Radient turns many data types (not just text) into vectors for similarity search, clustering, regression analysis, and more.
Hydrogen Abstraction Transition State Explorer (HyATraX)
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cebeconf: A package of machine-learning models for predicting 1s-core electron binding energies of CONF atoms in organic molecules.
Master thesis: JAT (Jraph Attention Networks), a deep learning architecture to predict the potential energy and forces of molecules. Adapts Graph Attention Networks (GATv2) within the Message Passing Neural Networks framework to computational chemistry in JAX
Molecular Processing Made Easy.
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Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
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Streamlit Component for creating Speck molecular structures within Streamlit Web app.
Working with molecular structures in pandas DataFrames
Graph convolutions in Keras with TensorFlow, PyTorch or Jax.
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