All issues

Search results

Inconsistent performance when seeding with different charge states.

bugSomething isn't workingSomething isn't working

Status: Open.

#60 In jonwzheng/PEACE;

· jonwzheng opened on Jul 16, 2026

AIMNet2: reproduce results using this workflow.

v2

Status: Open.

#59 In jonwzheng/PEACE;

· jonwzheng opened on Jul 10, 2026

Propagate to micro-pKa values; test on SAMPL; extend to ML model?

v2

Status: Open.

#46 In jonwzheng/PEACE;

· jonwzheng opened on Jun 1, 2026

Benchmark study - compare against QM

v2

Status: Open.

#42 In jonwzheng/PEACE;

· jonwzheng opened on May 28, 2026

CI testing.

enhancementNew feature or requestNew feature or request

low prioTo do later.To do later.

Status: Open.

#37 In jonwzheng/PEACE;

· jonwzheng opened on May 8, 2026

ML model for predicting energetics

v2

Status: Open.

#11 In jonwzheng/PEACE;

· jonwzheng opened on Apr 22, 2026

Expand functional groups of weak/strong acids

enhancementNew feature or requestNew feature or request

low prioTo do later.To do later.

Status: Open.

#9 In jonwzheng/PEACE;

· jonwzheng opened on Apr 22, 2026

Add degeneracy

low prioTo do later.To do later.

v2

Status: Open.

#1 In jonwzheng/PEACE;

· jonwzheng opened on Apr 10, 2026