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Reaction Path Bifurcation at a Valley-Ridge Inflection Point

  • Task ID: chemistry.reaction_path_bifurcation_vri
  • Domain: chemistry
  • Subdomain: reaction_dynamics
  • Status: final
  • Benchmark set: seed42 (60 tasks)
  • Tags: potential_energy_surface_inference, force_matching, valley_ridge_inflection, reaction_path_bifurcation, phase_space_dynamics, model_validation

Runtime and requirements

  • Estimated time: 180-360 minutes
  • Python: >=3.11
  • Packages: numpy>=1.26.0, scipy>=1.11.0, matplotlib>=3.8.0
  • GPU required: no
  • Network required: no

Public input and output contract

Inputs

  • pes_energy_observations.csv (data): Irregular lab-frame coordinates with measured energies and known per-row uncertainty.
  • pes_force_observations.csv (data): A separate irregular set of lab-frame coordinates with measured force components and known per-row uncertainty.
  • pes_curvature_observations.csv (data): Irregular lab-frame coordinates with measured Hessian components and known per-row uncertainty, spanning the reaction corridor and global region.
  • pes_queries.csv (data): Held-out lab-frame coordinates with public evaluation-region labels at which energy and both force components must be predicted.
  • launch_samples.csv (data): Modal transverse coordinates and momenta for the deterministic launch ensemble.
  • phase_grid.csv (data): Modal section samples for fate and forward/backward Lagrangian-descriptor diagnostics.
  • run_config.json (data): Normative search region, role rules, unique launch gauge, integration limits, and fate geometry.
  • observation_spec.json (data): Normative input/output schemas, units, formulas, and summary definitions.

Outputs

  • analysis.py (code): Self-contained analysis program that reads data/ and reproduces every result.
  • results/pes_query_predictions.csv (data): Energy and force predictions at every held-out query coordinate.
  • results/pes_curvature_predictions.csv (data): Symmetric Hessian-component predictions at every held-out query coordinate.
  • results/model_diagnostics.json (data): Training and cross-validation errors plus a concise model description.
  • results/stationary_points.csv (data): Two saddles and two product minima with public role labels and local diagnostics.
  • results/vri_report.json (data): VRI location and local Hessian/curvature diagnostics.
  • results/local_normal_form.csv (data): Publicly specified fourth-order local PES expansion at the inferred VRI.
  • results/irc_paths.csv (data): Both publicly defined intrinsic-reaction-coordinate branches from the ridge saddle.
  • results/deterministic_launches.csv (data): Lab-frame phase-space launches reconstructed with the public gauge.
  • results/deterministic_fates.csv (data): One Hamiltonian fate record per deterministic launch.
  • results/branching_summary.json (data): Deterministic product, recrossing, conservation, and branching statistics.
  • results/phase_grid_diagnostics.csv (data): Fates and forward/backward phase-space Lagrangian descriptors on the public section grid.
  • results/phase_space_summary.json (data): Phase-grid branching, recrossing, and descriptor statistics.
  • results/diagnostic_plot.png (figure): PES reconstruction and reaction-dynamics diagnostic overview.
  • results/scientific_note.md (data): Short interpretation of model uncertainty, the VRI, and branching evidence.

Public repository files

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Provenance

This task is included in the current seed42 benchmark set at dataset revision f11a199f71fb4b854ac43a1bf548d5df519141a9.

This page is generated only from files tracked in the public ASI-Bench repository at commit f18382f03faf. Submission bundles, run logs, private scoring configuration, and private reference answers are not read by this page generator.