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Reposted by Jarvist Moore Frost

Philip Ball @philipcball.bsky.social · 7d

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.

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Reposted by Jarvist Moore Frost

Sunder Katwala (sundersays) @sundersays.bsky.social · 7d

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

The Royal Society @royalsociety.org · 7d

"I am increasingly concerned over threats to the values that allow science to flourish." Read the full statement from the President of the Royal Society Sir Adrian Smith: royalsociety.org/news/2025/10...

A statement from the President of the Royal Society | Royal Society

A statement from the President of the Royal Society regarding threats to the values that allow science to flourish.

royalsociety.org

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Jarvist Moore Frost @jarvist.bsky.social · 16d

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...

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...

docs.google.com

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Jarvist Moore Frost @jarvist.bsky.social · 26d

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/...

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.

github.com

Jarvist Moore Frost @jarvist.bsky.social · 28d

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!

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

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Jarvist Moore Frost @jarvist.bsky.social · 29d

Hah!

Jarvist Moore Frost @jarvist.bsky.social · 29d

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

The perfect start to a bio-MD focused PhD!

Cole Group @colegroupncl.bsky.social · Aug 29

#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

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Reposted by Jarvist Moore Frost

Cole Group @colegroupncl.bsky.social · Aug 29

#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

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Jarvist Moore Frost @jarvist.bsky.social · Aug 20

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?

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Jarvist Moore Frost @jarvist.bsky.social · Jul 29

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.

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Jarvist Moore Frost @jarvist.bsky.social · Jul 29

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?

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Reposted by Jarvist Moore Frost

rguha.bsky.social @rguha.bsky.social · Jul 9

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

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Jarvist Moore Frost @jarvist.bsky.social · Jul 3

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.

Simone Scardapane @sscardapane.bsky.social · Jan 9

*A Meticulous Guide to Advances in Deep Learning Efficiency over the Years* by Alex Zhang

Part deep learning history, part overview on the vast landscape of "efficiency" in DL (hardware, compilers, architecture, ...). Fantastic post!

alexzhang13.github.io/blog/2024/ef...

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Reposted by Jarvist Moore Frost

buo @buo.bsky.social · Jul 1

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

#JuliaLang #gnuplot

Introduction – Gaston.jl

mbaz.github.io

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Jarvist Moore Frost @jarvist.bsky.social · Jul 3

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

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Jarvist Moore Frost @jarvist.bsky.social · Jun 11

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...

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Jarvist Moore Frost @jarvist.bsky.social · Jun 3

WONDERFUL!

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

Jarvist Moore Frost @jarvist.bsky.social · May 28

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...

Handbook of Computational Quantum Chemistry (Dover Books on Chemistry): Amazon.co.uk: Cook, David B: 9780486443072: Books

Buy Handbook of Computational Quantum Chemistry (Dover Books on Chemistry) Illustrated by Cook, David B (ISBN: 9780486443072) from Amazon's Book Store. Everyday low prices and free delivery on eligibl...

www.amazon.co.uk

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Jarvist Moore Frost @jarvist.bsky.social · May 28

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!)

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Jarvist Moore Frost @jarvist.bsky.social · May 28

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...

Computational Physics 2nd Edition | Cambridge University Press & Assessment

www.cambridge.org

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Reposted by Jarvist Moore Frost

Physghoul 👻 @physgal.bsky.social · May 9

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

archive.ph

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Jarvist Moore Frost @jarvist.bsky.social · May 6

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

Jarvist Moore Frost @jarvist.bsky.social · May 2

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.

jarvist.github.io

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Jarvist Moore Frost @jarvist.bsky.social · May 1

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

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Jarvist Moore Frost @jarvist.bsky.social · May 1

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!

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

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