Chemistry ⟷ Information ⟷ Discovery

S. Hessam M. Mehr

Investigating information and automation as gateways to new discovery paradigms in chemistry.

Writing and projects

• Mehr Research blog My group’s blog, featuring posts by current and past members
• 0101chem companion website to my Digital chemistry for digital natives outreach project, funded by the Royal Society of Chemistry
• Sound Chemistry Royal Society of Edinburgh workshop that I organised in March 2024 with a focus on novel modalities for chemical containers, e.g. acoustic confinement
• Personal blog Personal takes and hobby project covering chemistry, programming and electronics (RSS feed)

Publications

For more context on current research projects and related publications see my group’s research page or my CV. For a complete list see my Google Scholar or ORCiD profile.

Recorded talks

• Building robot chemists with micro:bit
  Lightning talk, micro:bit LIVE, 2021
• A lingua franca for robot chemists (slides)
  ScotCHEM Early Career Research Seminar, 2020
• An alcohol? What are the chances? Knowledge-based and probabilistic models in chemistry
  PyMCon, 2020
• Saving lives with Julia
  JuliaCon, 2018

Code

For an up-to-date list check out my personal projects and my research group’s projects on GitHub.

• FemtoEdit A minimal, keyboard-first WYSIWYG editor for web pages
• microbit_sensornet Browser dashboard and accompanying MakeCode sketch for aggregating sensor readings from a swarm of micro:bits over Web Bluetooth
• RecursiveMA Algorithm for inferring the complexity of a given molecule from tandem mass spectrometry (MS², MS³, …) data
• Delphi A standard interface for storing, sampling/fitting, and comparing probabilistic models for interpreting scientific experiments
• XDL A hardware-independent chemical programming language ([see publication][10.1126/science.abc2986])
• 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 (source code) (JS)
• 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)

Opportunities

I am always keen to welcome motivated individuals from a range of technical backgrounds into the group. Please refer to the my group’s website for a list of current opportunities.