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added ReBind QM9 baseline; organometallic models running - #1

Merged

jwtoney merged 12 commits into

mainfrom

rebind_baseline

Oct 2, 2026

Merged

added ReBind QM9 baseline; organometallic models running#1
jwtoney merged 12 commits into
mainfrom
rebind_baseline

Commits on May 26, 2026
- added ReBind QM9 baseline; organometallic models running
  
  jwtoney
  authored and
  sid-betalol
  committed
  413b4a4
Commits on Sep 27, 2026
- addressed requested changes
  jwtoney
  committed
  53bc6f3
- Remove personal Slurm wrapper jobscript.sh
  jwtoney
  committed
  78ac4a9
- Add utils with all LJ parameters
  
  luispintoc
  authored and
  jwtoney
  committed
  dd1f34d
- Fix ruff line length and typing in rebind_utils.py so pre-commit passes.
  
  luispintoc
  authored and
  jwtoney
  committed
  6148584
- Add GTMGC, fix the metric protocol, and carry the full LJ table
  
  jwtoney
  and
  claude
  committed
  f8fee23
- Flag the organometallic results as pre-dating the LJ fix
  
  jwtoney
  and
  claude
  committed
  c214a00
- Drop rebind_utils.py now that its LJ values live in the package
  
  jwtoney
  and
  claude
  committed
  f85040b
- Exclude hydrogens from the aligned-coordinate RMSD too
  
  jwtoney
  and
  claude
  committed
  00ae17d
Commits on Sep 28, 2026
- Add heavy-atom training: remove_hs drops hydrogens from the graph
  
  jwtoney
  and
  claude
  committed
  ef02ac4
Commits on Oct 2, 2026
- Dump per-molecule true and predicted structures to CSV
  
  jwtoney
  and
  claude
  committed
  24d307d
- Compare all six runs, and record that ReBind's rewiring never fires
  
  jwtoney
  and
  claude
  committed
  e40c186