Macs in Chemistry

Insanely Great Science

2nd RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry



I was just looking through the delegate registrations for the 2nd RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry Meeting taking place in Cambridge, UK 2nd to 3rd September 2019. We now have significantly more registrations than the first meeting, participants are coming from 16 different countries and whilst the UK and US predominate there are many participants from the rest of Europe and even some from Japan and Korea. There are 90 different organisations represented and I'm delighted to see there are over 20 student attendees, many from overseas. A number of students are presenting posters and the lineup of people taking part in the flash poster session can be found here.

Registration is still open for what looks like what will be another outstanding meeting.

A few people have said they are planning a visit to Cambridge for a holiday around the meeting and have asked for suggestions of things to do. Visit Cambridge is a good place to start.


KiSThelP2019 updated


KiSThelP is a cross-platform free open-source program developed to estimate thermodynamic and kinetic properties from electronic structure data. To date, five computational chemistry software formats are supported (Gaussian, GAMESS, NWChem, ORCA, MOLPRO).

Some key features are:

  • gas-phase molecular thermodynamic properties (offering hindered rotor treatment)
  • thermal equilibrium constants
  • transition state theory rate coefficients (TST, VTST) including one-dimensional tunnelling effects (Wigner and Eckart)
  • RRKM rate constants, for elementary reactions with well-defined barriers.

For information, please visit:


Autocompletion with deep learning


This looks really interesting

TabNine is an autocompleter that helps you write code faster by adding a deep learning model which significantly improves suggestion quality. You can see videos at the link above.

There has been a lot of hype about deep learning in the past few years. Neural networks are state-of-the-art in many academic domains, and they have been deployed in production for tasks such as autonomous driving, speech synthesis, and adding dog ears to human faces. Yet developer tools have been slow to benefit from these advances

Deep TabNine is trained on around 2 million files from GitHub. During training, its goal is to predict each token given the tokens that come before it. To achieve this goal, it learns complex behaviour, such as type inference in dynamically typed languages.

An interesting idea, my only concern is the quality of code in the training set.


AI in Chemistry bursaries still available


The 2nd RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry meetings is filling up fast, however there are still 6 bursaries unallocated. The closing date for applications is 15 July. The bursaries are available up to a value of £250, to support registration, travel and accommodation costs for PhD and post-doctoral applicants studying at European academic institutions.

You can find details here

Twitter hashtag - #AIChem19


Raspberry Pi 4 is now on sale


The Raspberry Pi 4 is now available, this is a comprehensive upgrade, touching almost every element of the platform

Your tiny, dual-display, desktop computer…and robot brains, smart home hub, media centre, networked AI core, factory controller, and much more

  • A 1.5GHz quad-core 64-bit ARM Cortex-A72 CPU (~3× performance)
  • 1GB, 2GB, or 4GB of LPDDR4 SDRAM
  • Full-throughput Gigabit Ethernet
  • Dual-band 802.11ac wireless networking
  • Bluetooth 5.0
  • Two USB 3.0 and two USB 2.0 ports
  • Dual monitor support, at resolutions up to 4K
  • VideoCore VI graphics, supporting OpenGL ES 3.x
  • 4Kp60 hardware decode of HEVC video
  • Complete compatibility with earlier Raspberry Pi products

If you are in Cambridge, UK you can visit the New Raspberry Pi store upstairs from the AppleStore in the Grand Arcade.