Science and computers

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