Publications

Preprints

  • Clark F, Robb G, Cole DJ, Michel J, Automated Adaptive Absolute Binding Free Energy Calculations. chemrxiv.
  • Moore JH, Cole DJ, Csányi G, Computing Hydration Free Energies of Small Molecules with First Principles Accuracy. arxiv.
  • Behara PK, Jang H, Horton JT, Gokey T, Dotson DL, Boothroyd S, Bayly CI, Cole DJ, Wang L-P, Mobley DL, Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields. chemrxiv.
  • Pirie R, Hall SJ, Cole DJ, Murphy T, Riemannian Geometry and Molecular Similarity II: Kähler Quantization. arxiv.
  • Kovács DP, Moore JH, Browning NJ, Batatia I, Horton JT, Kapil V, Witt WC, Magdau I-B, Cole DJ, Csányi G, MACE-OFF23: Transferable Machine Learning Force Fields for Organic Molecules. arxiv.

Published