Issues

• modify_qe_input does not set tot_charge for ionic molecules

  bug
  Human-Augment-Analytics/pfas-environment-cleanup#47 · Filter by author Asifbinsyed opened on Oct 18, 2026
  

• module load error

  Human-Augment-Analytics/pfas-environment-cleanup#42 · Filter by author gettodaze opened on Oct 2, 2026

• Job 602906{8,9} timeouts

  Human-Augment-Analytics/pfas-environment-cleanup#41 · Filter by author gettodaze opened on Oct 2, 2026
  4

• Replicate publised adsorption energies for non metallic adsorbents

  Human-Augment-Analytics/pfas-environment-cleanup#9 · Filter by author arjot-rai opened on Apr 17, 2026
  1

  

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

  Human-Augment-Analytics/pfas-environment-cleanup#8 · Filter by author Shiviiii23 opened on Apr 17, 2026
  

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

  Human-Augment-Analytics/pfas-environment-cleanup#7 · Filter by author Shiviiii23 opened on Apr 17, 2026
  

• test

  Human-Augment-Analytics/pfas-environment-cleanup#6 · Filter by author charlesrclark1243 opened on Apr 14, 2026

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

  Human-Augment-Analytics/pfas-environment-cleanup#5 · Filter by author jobyunYUM opened on Apr 10, 2026
  

• Create SMILES to QEspresso Input pipeline.

  Human-Augment-Analytics/pfas-environment-cleanup#4 · Filter by author vqaeola opened on Apr 10, 2026
  

• Replicate published adsorption energy results with Quantum Espresso.

  Human-Augment-Analytics/pfas-environment-cleanup#3 · Filter by author vqaeola opened on Apr 10, 2026