👀 Overview
Summary | |
|---|---|
GitHub link | |
Status | NOT STARTED IN PROGRESS COMPLETED WON'T PROGRESS |
\uD83D\uDEA9Â Milestones and metrics
Stage | Milestone/Benchmark | Contributors | Deadline | Status |
|---|---|---|---|---|
Curate training dataset | Work out best level of theory for the training dataset | November 3, 2024 | IN PROGRESS | |
Compute training dataset | NOT STARTED | |||
Curate testing dataset | Compile dataset | NOT STARTED | ||
Compute dataset | NOT STARTED | |||
Determine best NN architecture | Experiment with architecture, comparing GraphSAGE vs Attention-based GNNs with bond features | NOT STARTED | ||
First pass at NN training | Train using just ESPs, dipoles, quadrupoles, perhaps regularizing to RESP charges or MBIS charges if buried atoms are a problem | NOT STARTED | ||
Benchmark | Neural network charge model with low testing error and equivalent or better performance to NAGL in simulations | PASSED FAILED | ||