Ally Bo

CADD researcher at @Roche || PhD in Computational Chemistry from @duarte_group at @OxfordChemistry

[Ally Bo @allyzbo]

I’ll be at the AI Drug Discovery & Development Summit this November 18-20 in Boston. Let me know if you’ll be there — I’d love to chat!

#AIDDD #AIDDDSummit #aidrugdiscovery #aidrugdevelopment #drugdiscovery #drugdevelopment #GenAI #AIDD #CADD

[Ally Bo @allyzbo]

An opening for a CADD intern is now open at the China Innovation Center of Roche in Shanghai. If you are a computational chemist passionate about drug discovery, apply now! Looking forward to your applications!
https://t.co/MsO4Z2vJLQ
#compchem #CADD #drugdiscovery #internships

[Patrick Walters @wpwalters]

Machine Learning in Drug Discovery Resources page updated for 2025. https://t.co/2qcCHtmcA2

[Machine Learning in Chemistry @ML_Chem]

Groupy: An Open‐Source Toolkit for Molecular Simulation and Property Calculation #machinelearning #compchem https://t.co/6Z2dsai4H8

[Bo Wang @BoWang87]

Most MIT profs who I know are extremely honest and morally upright. I hope this is an exception.

[Kevin K. Yang 楊凱筌 @KevinKaichuang]

Note: most MIT professors I know are honest and morally upright

[NeurIPS Conference @NeurIPSConf]

NeurIPS acknowledges that the cultural generalization made by the keynote speaker today reinforces implicit biases by making generalisations about Chinese scholars. This is not what NeurIPS stands for. NeurIPS is dedicated to being a safe space for all of us. We want to address the comment made during the invited talk this afternoon, as it is something that NeurIPS does not condone and it doesn't align with our code of conduct. We are addressing this issue with the speaker directly.
NeurIPS is dedicated to being a diverse and inclusive place where everyone is treated equally.

[Jing-Jing Li @drjingjing2026]

1/3 Today, an anecdote shared by an invited speaker at #NeurIPS2024 left many Chinese scholars, myself included, feeling uncomfortable. As a community, I believe we should take a moment to reflect on why such remarks in public discourse can be offensive and harmful.

[Jeremy Wohlwend @jeremyWohlwend]

We’re excited to release another update to the Boltz repo: v0.3.0. This release includes several important features, including our confidence model and low memory mode. Give it a try! https://t.co/ZKrsi09kdJ

[David Picard @david_picard]

I made a notebook with a few notes on Diffusion Models for a "tutorial" in a project-workshop yesterday. Not really an introduction, but I give some insights that I usually don't see elsewhere. Feel free to reuse.
🔗https://t.co/rFQcXBYFac

(copy from 🦋 where I'm more often)

[NVIDIA Healthcare @NVIDIAHealth]

Available now - Open-source NVIDIA BioNeMo Framework
🌟 Build better models faster for #drugdiscovery with GPU-accelerated programming tools. Train large models in days, not weeks. #AI #healthcare
Read more 👉 https://t.co/LFvUjkyfWw

[Gabriele Corso @GabriCorso]

Thrilled to announce Boltz-1, the first open-source and commercially available model to achieve AlphaFold3-level accuracy on biomolecular structure prediction! An exciting collaboration with @jeremyWohlwend, @pas_saro and an amazing team at MIT and Genesis Therapeutics. A thread!

[Max Jaderberg @maxjaderberg]

Excited to share that the AlphaFold 3 model code and weights are now available for academic use.
Looking forward to seeing what new research this unlocks and how the research community builds on AlphaFold 3 for scientific discoveries https://t.co/GKIOGHm317 1/2

[Duarte Group @duarte_group]

Happy to share our latest preprint on reactive MLPs! @OxfordChemistry #compchem

Our strategy combines WTMetaD + (inherited bias) AL (WTMetaD/WTMetaD-IB AL) to train MLPs efficiently without prior knowledge of TSs or costly AIMD calculations. Feedback and comments are welcome!

[Tom Yeh @ProfTomYeh]

AlphaFold by hand✍️ Excel ~ I designed this exercise to show (1) MSA multi-head attention, (2) Pair triangular update, two key components of the EvoFormer architecture.👇Join the AI Math community. Download xlsx.

[The Nobel Prize @NobelPrize]

BREAKING NEWS
The Royal Swedish Academy of Sciences has decided to award the 2024 #NobelPrize in Chemistry with one half to David Baker “for computational protein design” and the other half jointly to Demis Hassabis and John M. Jumper “for protein structure prediction.”

[Patrick Walters @wpwalters]

Thanks to everyone who attended the AI in Drug Discovery Workshop at the RSC 7th Symposium on AI in Chemistry.  We’ve made the materials (slides, Jupyter notebooks, resource list) from the three hour workshop available on GitHub.  #AIChem24
https://t.co/2Seu2PcNgj

[Patrick Walters @wpwalters]

New Practical Cheminformatics Tutorial, “Analyzing Patent Data from BindingDB”. https://t.co/FupJKzked4

[Ben Moseley @benm_oseley]

We just released our ETH Zürich AI in the Sciences and Engineering Master’s course on YouTube! 📚

Prof. Siddhartha Mishra and I explain PINNs, neural operators, foundation models, neural PDEs, diffusion models, symbolic regression, and more! #AI4Science
https://t.co/bY26K9j16t

[Duarte Group @duarte_group]

1/Excited to share @tkpiskorz's latest work on the modelling of supramolecular systems! Introducing metallicious, a Python tool designed to facilitate force field parametrisation of metallo-supramolecular systems. #compchem https://t.co/hobzFXUgMY