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Replicate publised adsorption energies for non metallic adsorbents

Status: Open.

#9 In Human-Augment-Analytics/pfas-environment-cleanup;

· arjot-rai opened on Apr 17, 2026

Build our own GNN using pretrained embeddings from Mole-BERT and compare downstream task performance

Status: Open.

#8 In Human-Augment-Analytics/pfas-environment-cleanup;

· Shiviiii23 opened on Apr 17, 2026

Finish getting the full GNN model and downstream results for all tasks

Status: Open.

#7 In Human-Augment-Analytics/pfas-environment-cleanup;

· Shiviiii23 opened on Apr 17, 2026

test

Status: Open.

#6 In Human-Augment-Analytics/pfas-environment-cleanup;

· charlesrclark1243 opened on Apr 14, 2026

Rerun benchmark comparisons with XGBoost then consolidate new insight to PFAS placeholder model

Status: Open.

#5 In Human-Augment-Analytics/pfas-environment-cleanup;

· jobyunYUM opened on Apr 10, 2026

Create SMILES to QEspresso Input pipeline.

Status: Open.

#4 In Human-Augment-Analytics/pfas-environment-cleanup;

· vqaeola opened on Apr 10, 2026

Replicate published adsorption energy results with Quantum Espresso.

Status: Open.

#3 In Human-Augment-Analytics/pfas-environment-cleanup;

· vqaeola opened on Apr 10, 2026