Tom Young

Research software engineer @ UCL. previously a chemist at Oxford, Bristol. #openscience

[Tom Young @TYoungResearch]

I was moderately worried about the future of AGI. https://t.co/01yggE9guW did nothing to help
having spent all of 5 minutes thinking about it: the AI alignment problem seems too difficult. how do you build a system with empathy?

[Tom Young @TYoungResearch]

Open sourced an hour ago and there’s already some spicy PRs 🌶

[Engineering @Engineering]

Ready to look under the hood? Check out our repos on @GitHub: https://t.co/sF9ebF0s2X

[Tom Young @TYoungResearch]

@inigo_iribarren @jla_gardner what did you do... 😉

[Tom Young @TYoungResearch]

Writing for web with (almost) no javascript is awesome. Molecular visualisation in rust 🦀: https://t.co/okyYL7aSX2 (from a .xyz file), UX needs some work to say the least..
code: https://t.co/rAROFOZ7kT

[Tom Young @TYoungResearch]

@inigo_iribarren have maybe fixed the windows line endings. any better now?

[Tom Young @TYoungResearch]

@jla_gardner truly the best kind of bug report. feel free to hit merge!

[Tom Young @TYoungResearch]

@jla_gardner shocked that there's not anything more catastrophic! would you mind adding them as issues on GitHub? thanks 😄

[Tom Young @TYoungResearch]

@inigo_iribarren it could be weird windows line endings maybe?

[Tom Young @TYoungResearch]

@inigo_iribarren yeah 😞

[Tom Young @TYoungResearch]

@inigo_iribarren sad times. was working on Chrome and Safari for me. wonder if it’s a wasm compatibility thing or (more likely) my fault

[Tom Young @TYoungResearch]

@inigo_iribarren 😢
can you scroll down to the upload box?

[Tom Young @TYoungResearch]

watching a JWST doc and _damn_ is it impressive. shocking that it worked. go humans

[Tom Young @TYoungResearch]

@lewischewis I’ve found Cython to be super intuitive for making python bindings to C++ code: https://t.co/i6lffPfXvw
working example: https://t.co/QX9g2G4ZM8

[Tom Young @TYoungResearch]

I *will* have introduced bugs so please do create an issue (at https://t.co/Jn0pD2hNNU) when you find them – thanks

[Tom Young @TYoungResearch]

Just as we hit 100k downloads (😲) autodE v1.3.0 is out 🚀
https://t.co/IIve86irzw
Lots of improvements and a few bugfixes – thanks to all involved! Highlights include: a new TS search method, better bond definitions, frequency scaling and NWChem defaulting to autodE optimisers

[Tom Young @TYoungResearch]

@NatalieFey_NLS hope you're feeling okay 😟

[Tom Young @TYoungResearch]

@alexjbinnie congrats @alexjbinnie 🎉

[Tom Young @TYoungResearch]

@ruben_laplaza @kjelljorner @janhjensen adjacency determination ≡ defining what is bond(?)
definitely environment specific radii would be awesome!

[Tom Young @TYoungResearch]

Without wanting to start a 🔥 war: what defines a bond?
-
Distance? Electron density? Dissociation energy?

[Tom Young @TYoungResearch]

@corminboeuf_lab many thanks for the reference. I don't suppose there is a tldr; for what aligns best with a chemists perception of a bond?

[Tom Young @TYoungResearch]

@ruben_laplaza @kjelljorner @janhjensen That's exactly the approach taken in autodE (https://t.co/DOAwGEcpe6) too, but isn't ideal for edge cases like a very long N-N "bonds"..!

[Tom Young @TYoungResearch]

prompted by https://t.co/PvZb5K2RHB. Tagging @ASterlingChem @HarryWTMorgan1 who I'm sure have opinions..