PolyEdit Molecular Optimization Transformer (polymer-retrained)
This checkpoint adapts MolecularAI's released Molecular Optimization Transformer to two-anchor PSMILES and the eight PolyEdit DFT properties. It is not directly comparable to the authors' original LogD/Solubility/Clint model without this adaptation.
The original transformer body is retained: 6 encoder/decoder layers, hidden size 256,
8 heads, and feed-forward size 2,048. All 258 shape-compatible upstream tensors were
loaded. Four vocabulary-dependent embedding/generator tensors were initialized for a
new vocabulary in which padding and the * polymer anchor have distinct IDs. Training
used 152,036 component-held-out examples; the best validation checkpoint was epoch 7
of 10.
On the balanced 8,176-request test set, the checkpoint obtains 99.217% RDKit+TDC validity, 99.168% two-anchor polymer validity, 99.083% changed outputs, 8.892% strict MIPS-retrained full-edit hits, and 10.127% strict DFT full-edit hits at 95.034% DFT coverage. Only 383 unique raw outputs were generated, so the strong validity comes with substantial mode collapse and must not be reported without the diversity result.
Upstream code: https://github.com/MolecularAI/deep-molecular-optimization
Upstream checkpoint: https://doi.org/10.5281/zenodo.5571965
PolyEdit implementation and record-level evaluation: https://github.com/promotion-kim/POLYEDIT/tree/tsyou/balanced-polymer-baseline-eval