Publications

Preprints

  • Clark F, Cole DJ, Michel J, Robust Automated Equilibration Detection for Molecular Simulations. chemrxiv.
  • Wang Y, Takaba K, Chen MS, Wieder M, Xu Y, Zhang JZH, Yu K, Wang X, Zhang L, Cole DJ, Rackers JA, Greener JG, Eastman P, Martiniani S, Tuckerman ME, On the design space between molecular mechanics and machine learning force fields. arxiv.
  • Cree B, Bieniek MK, Amin S, Kawamura A, Cole DJ, Active learning driven prioritisation of compounds from on-demand libraries targeting the SARS-CoV-2 main protease. chemrxiv.
  • Moore JH, Cole DJ, Csányi G, Computing Hydration Free Energies of Small Molecules with First Principles Accuracy. arxiv.
  • 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