Experiments with expanded ensembles to explore chemical space
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Updated
Dec 19, 2023 - Python
Experiments with expanded ensembles to explore chemical space
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics
GaudiMM: A modular optimization platform for molecular design
GPT (Generative Pre-trained Transformer) for de novo molecular design by enforcing specified targets
Deep Learning-Based Property Prediction and Generation of Molecules
My PhD dissertation
Molecular design of solvents coupling variational autoencoder and nonlinear programming
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