Search results

Parameter equivalences and linked parameters (Q2MM v4 → v5 gap)

enhancement

Status: Open.

#262 In ericchansen/q2mm;

· ericchansen opened on Apr 18, 2026

MM3 stretch-bend cross-term not implemented in any engine

enhancement

Status: Open.

#261 In ericchansen/q2mm;

· ericchansen opened on Apr 18, 2026

test-quality: replace L-BFGS-B convergence xfails with tolerance bands or benchmarks

enhancement

Status: Open.

#258 In ericchansen/q2mm;

· ericchansen opened on Apr 17, 2026

validation: published FF average R² above threshold (Check 1 gate)

validationParity checks and published FF comparisonsParity checks and published FF comparisons

Status: Open.

#257 In ericchansen/q2mm;

· ericchansen opened on Apr 17, 2026

validation: published FF per-molecule R² > 0 (Check 1 gate)

validationParity checks and published FF comparisonsParity checks and published FF comparisons

Status: Open.

#256 In ericchansen/q2mm;

· ericchansen opened on Apr 17, 2026

validation: published FF should beat Seminario baseline (Check 1 gate)

validationParity checks and published FF comparisonsParity checks and published FF comparisons

Status: Open.

#255 In ericchansen/q2mm;

· ericchansen opened on Apr 17, 2026

feat: differentiable geometry refs via implicit differentiation (#152 Phase 2)

Status: Open.

#243 In ericchansen/q2mm;

· ericchansen opened on Apr 16, 2026

validation: compare Rh-enamide TSFF against Zenodo archive

validationParity checks and published FF comparisonsParity checks and published FF comparisons

Status: Open.

#235 In ericchansen/q2mm;

· ericchansen opened on Apr 14, 2026

Published validation roadmap

roadmapUmbrella tracking issuesUmbrella tracking issues

validationParity checks and published FF comparisonsParity checks and published FF comparisons

Status: Open.

#198 In ericchansen/q2mm;

· ericchansen opened on Apr 1, 2026

research: Evaluate JAX-ReaxFF integration as a q2mm backend

backendBackend-specific (OpenMM, Tinker, JAX, etc.)Backend-specific (OpenMM, Tinker, JAX, etc.)

researchInvestigation and feasibility studiesInvestigation and feasibility studies

Status: Open.

#179 In ericchansen/q2mm;

· ericchansen opened on Mar 26, 2026

perf: Restructure JAX objective as end-to-end differentiable loss (JAX-ReaxFF pattern)

backendBackend-specific (OpenMM, Tinker, JAX, etc.)Backend-specific (OpenMM, Tinker, JAX, etc.)

performancePerformance and optimization improvementsPerformance and optimization improvements

Status: Open.

#176 In ericchansen/q2mm;

· ericchansen opened on Mar 26, 2026

feat: End-to-end differentiable force field fitting

enhancement

Status: Open.

#152 In ericchansen/q2mm;

· ericchansen opened on Mar 24, 2026