the gomes group at CMU
chemical {designers | engineers | data scientists} crunching bits into matter since January 2022
<Pittsburgh, PA, USA | the cloud>
Pinned Repositories
.github
autodE
automated reaction profile generation
bill_goddard_chem_120
Notes from Bill Goddard's Chem 120 class.
catnip
compchem101
Computational Chemistry
coscientist
deep_learning_curriculum
Language model alignment-focused deep learning curriculum
iacta
Code for the paper "Automatic Discovery of Chemical Reactions Using Imposed Activation"
shannon_entropy
simg
Advancing Molecular Machine (Learned) Representations with Stereoelectronics-Infused Molecular Graphs
the gomes group at CMU's Repositories
gomesgroup/coscientist
gomesgroup/simg
Advancing Molecular Machine (Learned) Representations with Stereoelectronics-Infused Molecular Graphs
gomesgroup/catnip
gomesgroup/deep_learning_curriculum
Language model alignment-focused deep learning curriculum
gomesgroup/shannon_entropy
gomesgroup/.github
gomesgroup/Auto3D_pkg
Auto3D generates low-energy conformers from SMILES/SDF
gomesgroup/autodE
automated reaction profile generation
gomesgroup/bill_goddard_chem_120
Notes from Bill Goddard's Chem 120 class.
gomesgroup/compchem101
Computational Chemistry
gomesgroup/iacta
Code for the paper "Automatic Discovery of Chemical Reactions Using Imposed Activation"
gomesgroup/AIMNet2_g16_interface
Creating an interface between the Isayev Lab AIMNet2 (https://github.com/isayevlab/AIMNet2) and Gaussian 16.
gomesgroup/atlas
A brain for self-driving laboratories
gomesgroup/web
gomesgroup/HiPRGen
gomesgroup/olympus
Olympus: a benchmarking framework for noisy optimization and experiment planning
gomesgroup/sandwich
gomesgroup/simg_ir