Science and computers

S. Hessam M. Mehr (CV blog github)

Passionate about using technology to amplify our physical and mental capacity to do science.

Writing

You can find my blog here.

Code

• Logic.jl Early sketch of a typed logic programming system embedded in Julia
• liquid_rules (Prolog) and liquid_rules_ddlog (Differential Datalog) Proof-of-concept declarative scheduler for robotic liquid handling
• coalescence Demonstration of peak coalescence in NMR live demo (TypeScript)
• molsketch-cljs Cross-platfrom 2D molecular structure drawing program (ClojureScript)
• NMR.jl Processing, visualization and analysis of NMR spectra (Julia)
• pyMPB Python interface to MIT Photonic Bands (MPB)
• SolidStateNMR.jl Simulation of solid-state NMR spectra from calculated shielding matrix
• vim-gaussian Gaussian syntax highlighting for vim
• XRD.jl Utility functions for X-ray diffraction (Julia)

Selected publications

• Digitizing Chemistry Using the Chemical Processing Unit: From Synthesis to Discovery
  Wilbraham, L; Mehr, S. H. M.; Cronin, L. Acc. Chem. Res., 2021, 54, 253–262
• An Artificial Intelligence that Discovers Unpredictable Chemical Reactions
  Caramelli, D.; Granda, J.; Cambié, D.; Mehr, S. H. M.; Henson, A.; Cronin, L. ChemRxiv, 2020
• A universal system for digitization and automatic execution of the chemical synthesis literature
  Mehr, S. H. M.; Craven, M.; Leonov, A. I.; Keenan, G.; Cronin, L. Science, 2020, 370, 101–108
• Intuition-Enabled Machine Learning Beats the Competition When Joint Human-Robot Teams Perform In- organic Chemical Experiments,
  Duros, V.; Grizou, J.; Sharma, A.; Mehr, S. H. M.; Bubliauskas, A.; Frei, P.; Miras, H. N.; Cronin, L. J. Chem. Inf. Model. 2019, 59, 2664–2671
• Catalyst: The Metaphysics of Chemical Reactivity
  Cronin, L.; Mehr, S. H. M.; Granda, J. M. Chem 2018, 4, 1759–1761
• Tuning the tautomeric behavior of tris(salicylaldimines)
  Mehr, S. H. M.; Oshima, H.; Carta, V.; Patrick, B. O.; White, N. G.; MacLachlan, M. J. Org. Biomol. Chem. 2017, 15, 8418–8424
• Formylation of phenols using formamidine acetate
  Mehr, S. H. M.; Depmeier, H.; Fukuyama, K.; Maghami, M.; MacLachlan, M. J. Org. Biomol. Chem. 2017, 15, 581–583
• Stabilization of a Strained Heteroradialene by Peripheral Electron Delocalization
  Mehr, S. H. M.; Patrick, B. O.; MacLachlan, M. J. Org. Lett. 2016, 18, 1840–1843
• Deuteration of Aromatic Rings under Very Mild Conditions through Keto-Enamine Tautomeric Amplification
  Mehr, S. H. M.; Fukuyama, K.; Bishop, S.; Lelj, F.; MacLachlan, M. J. J. Org. Chem. 2015, 80, 5144–5150
• Novel PPV/Mesoporous Organosilica Composites: Influence of the Host Chirality on a Conjugated Polymer Guest
  Mehr, S. H. M.; Giese, M.; Qi, H.; Shopsowitz, K. E.; Hamad, W. Y.; MacLachlan, M. J. Langmuir 2013, 29, 12579–12584
• Role of Entropy and Autosolvation in Dimerization and Complexation of C₆₀ by Zn₇ Metallocavitands
  Frischmann, P. D.; Mehr, S. H. M.; Patrick, B. O.; Lelj, F.; MacLachlan, M. J. Inorg. Chem. 2012, 51, 3443–3453