Jarvist Moore Frost

Does any scientist on here think the Royal Society's decision to keep Musk as a Fellow was the right one? I don't want to start an argument, but am just genuinely curious what the arguments pro would be.

On 15th Sept, billionaire & Royal Society fellow Elon Musk called for political & interethnic violence, to pre-empt (ie, begin) a civil war. ("Whether you choose violence or not, violence is coming to you. You either fight back or you die."). A fortnight later, the Society expresses its disapproval

2025-09_FrostGroupPhDAdverts September 2025 Frost group PhD adverts Overview / TL;DR Introduction The Frost Research Group Motivation / Philosophy Eligibility Funding Notes How to apply Project 1: Machine learning and computati...

I'm recruiting PhD students (Imperial Chemistry), for a >Jan 2026 start.

1) Designing antimicrobial peptides with machine learning and computational chemistry approaches
2) Machine learning surrogate quantum mechanical models (particularly Tight-binding and PPP)

docs.google.com/document/d/1...

hpc-bin/gnuplot_terminal at master · Frost-group/hpc-bin Jarv's files from the HPC ~/bin. Contribute to Frost-group/hpc-bin development by creating an account on GitHub.

Maybe the boring old way to do it via a script is more sensible actually; then you have a script which generates the figure, can check into version control etc. github.com/Frost-group/...

Plotting a figure within gnuplot to the png terminal, and displaying inline via a piped version of kitty's icat.

Gnuplot with image terminal support sort of works. But you get lots of weird unhappiness with detecting / outputting.

I've only just discovered the ability to pipe within `set output "|kitten icat --stdin" `, usually when I do this I output to a png and then display. But interactive would be nicer!

Hah!

Meet friends... wiggle proteins on a computer... analyse trajectories... (Hopefully become a Bayesian?)

The perfect start to a bio-MD focused PhD!

#CCPBioSim will be running their annual training week of hands-on workshops in basic biomolecular simulation techniques from the 13th-17th October, in Sheffield.

For more details, visit www.ccpbiosim.ac.uk/training2025

The registration link there will open shortly! #compchem

Off in which way? I thought he had resolved some of the Messier-objects as galaxies, which are of the order mega-light-years away?

No, I don't think this is true - the kites support the weight, but only by adding to the strain (from right to left in the comic).

So once you have N kites, you need a string which is N times stronger than the one for the first kite.

Doesn't this have the same problem as constructing a space elevator, in that as you add more kites, your string needs to get stronger (and therefore thicker/heavier) to take the strain?

For #compchem tweeps, an end of an era - ccl.net will shut down

My first post on the list ~ 27 years ago started me down the path of QM and then comp chem

Really nice long-form post on how the ML architecture AND the hardware (accelerators, GPUs and TPUs) evolved together.

I think it's always very important in science to be reflective on where how the technology (i.e. hardware) and science (i.e. software) develop in tandem, often as a tick-tock.

Version 2.0 of Gaston, a Julia package for plotting using gnuplot, has been released: mbaz.github.io/Gaston.jl/v2/

#JuliaLang #gnuplot

Is there a change-log anywhere? Why the changes to the API?

Mainly I think they need a lot of scaffolding and modelling: book clubs, journal clubs, frequented by more senior scientists.

I have a smorgasbord of links to different useful things I've found over the years in my Group guide.

e.g.
www.sciencemag.org/careers/2016...
nesslabs.com/feynman-tech...

WONDERFUL!

(But how is your coffee machine & breakout space? Always my favourite aspect of a CECAM conference!)

Oh, and Cook's book which is almost a cookbook (hah!) for writing a code. Has Fortran listings at the end of the chapters. It's kind of an 'implementation' companion to Szabo and Ostlund.

www.amazon.co.uk/Handbook-Com...

I think an UG Comp Chem course based in writing bits of code (maybe using PySCF or similar as a backend & to calculate all the fiddly integrals) would be really excellent and lead to great learning outcomes.

(Just don't tell my HoD or they might make me teach it!)

Probably not this one either, but Thijssen's book on "Computational Physics" is really on computational condensed matter, and you write an atom HF and DFT code, and LAPW method for solids, then MC, and (PI)MD. I really rate it.

Fortran codes provided by the author: www.cambridge.org/gb/universit...

Here's a free link to the article if anyone is interested. It's a very depressing read: archive.ph/2025.05.07-1...

I could not resist adding character-level 2-gram and 3-gram generators. (Not much extra effort at all...)

Quite impressive really!

"Happecay;
Fors' flove."

"How, agaze sed,
Calst me
And speandst be of see:"

jarvist.github.io/ijulia-noteb...

jarvist.github.io/ijulia-noteb...

Online Julia Pluto notebook: you should be able to read the code, run it on Binder / download to play yourself.

In many ways it is easier to write a program than to explain clearly to a person...

Snippet of a Julia notebook. Generated Sonnet text is: By their virtue rudely strumpeted, And you, but me any mother's glass, and straight redeem5 In winged speed no motion of the hungry eyes of welfare, found it may character was not eased by night thy fingers, me alone, Then will excuse my love well knows; yet to me thence? Till my gaol: And burn the seasons have I might dart their hawks or flowers I say so.14 O SONNET 108 What's new to greet me still: But thou this composed wonder of thee I have astronomy, But all forwards do any purpose. Privacy policy in vassalage Thy looks the

I'm off to a local high-school tomorrow to give an access / interested in science / Imperial talk.

I wanted to explain that ChatGPT wasn't magic, so am going to get the students to make a 2-gram word 'generative model' out of sampling Shakespeare sonnets, BY HAND.

It works really well!

But in truth this is a totally false dichotomy.

Without computational theory you cannot interpret the experiments (or even, figure out what you've made); without experiments we have no empirical physical reality to ground our calculations in.

Pah! More like:

Output: Actual predictions based on actual knowledge of where actual atoms are.

vs.

Output: Brick dust! Did you buy the 99% or 99.9% stuff from Sigma Aldrich? Is it even crystalline? Anyone got a spare £bn synchrotron and neutron beam so we try and figure out what we made?

Part 1 was superb, a lot of plain-speaking and clarity about what's happening. I've been looking forward to listening to part 2

Not just trajectories: the whole reproducible workflow, including computer readable forcefields, input files, and analysis methods.

I've come back to MD after being away for 15 years, and it's terrifying how behind electronic structure the community is.

Inside arXiv—the Most Transformative Platform in All of Science Modern science wouldn’t exist without the online research repository known as arXiv. Three decades in, its creator still can’t let it go.

Modern science wouldn’t exist without the online research repository known as arXiv. Three decades in, its creator still can’t let it go.