All Stories

  1. A faster sex-marker hunt that stays in memory and grades its evidence
  2. A reproducible workflow for reaction-path calculations, end to end
  3. A faster saddle point hunt that knows when to switch methods
  4. One Bayesian loop for every energy-surface search: minima, saddles, and reaction paths
  5. Two-dimensional RMSD projections for reaction-path visualization
  6. Geometry-aware data pruning halves wall time for GP-accelerated saddle searches
  7. Geometry-aware data pruning halves wall time for GP-accelerated saddle searches
  8. Common data formats and model interfaces for atomistic machine learning
  9. 400x faster lava flow simulations for real-time eruption response
  10. GP-accelerated dimer searches with an order of magnitude fewer force calls
  11. Hierarchical Bayesian ranking of dimer variants, with uncertainty
  12. Femtosecond thermal lensing that stays additive on six-component fragrance accords
  13. A literate phylogenetic workflow on a shared HPC cluster
  14. Reproducible HPC software environments with Nix
  15. High-order finite elements for isolated atoms, including a Dirac solver
  16. Flowy: High Performance Probabilistic Lava Emplacement Prediction
  17. Fast Matrix Market I/O for R with C++ backend
  18. Reproducible HPC software environments with Nix
  19. A literate phylogenetic workflow on a shared HPC cluster
  20. A survey of the Fortran ecosystem and its modernization
  21. Grammar-based parsing for ORCA quantum chemistry with Python
  22. Designing inclusive online conferences beyond mere access
  23. Semi-supervised learning for ultrafast laser pulse shaping
  24. Ultrafast thermal lensing as a probe for fragrance mixtures
  25. Open-source structural analysis for ice nucleation simulations
  26. Self-propelled Janus particles in crowded colloidal suspensions
  27. Physical constraints on combining quantum computing with deep learning
  28. In defense of critical peer review
  29. How surface defects on silver iodide disrupt ice nucleation
  30. Space-filling curves for structured grids in semiclassical laser simulations
  31. Distributed quantum computing with shaped femtosecond laser pulses