Marcus Wieder @wiedermc

Computational Chemistry at OMSF and Exscientia | Former postdoc @choderalab and @univienna Joined July 2011

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Olexandr Isayev 🇺🇦🇺🇸 @olexandr

2 years ago

DFT functional I dislike: B3LYP DFT functional I think is overrated: SCAN DFT functional I think is underrated: ωB97M(2) DFT functional I like: ωB97x-D DFT functional I trust: ωB97M-V #compchem

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Damien Teney @DamienTeney

2 years ago

🙏💡ML People: can we please make bar charts the default way of reporting results?🤔 Few people care about your absolute performance being 0.653. Most only care about the relative performance across methods and ablations.

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Sukrit Singh @sukritsingh92

2 years ago

It's out! The Moonshot effort is now published in @ScienceMagazine – hopefully the first of many pushes towards open source drug discovery!

Folding@home @foldingathome

2 years ago

It's out! The Moonshot effort is now published in @ScienceMagazine – hopefully the first of many pushes towards open source drug discovery!

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Jakiw Pidstrigach @pidstrigach

2 years ago

I have been long wanting to compare diffusion models to MCMC empirically. Running Langevin using the annealing scheme from diffusion models results in good samples even for hard targets. Details at jakiw.com/diffusion_as_a… 1/n

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rcsb pdb 💉🧬💻🔬💊🌱🧠🦠 @buildmodels

2 years ago

Join us tomorrow for John D. Chodera @jchodera on The COVID Moonshot and Beyond: Accelerating Structure-based Antiviral Discovery with Open Science iqb.rutgers.edu/seminars

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OpenMM @openmm_toolkit

2 years ago

A preprint of the OpenMM 8 paper is out now:

Machine Learning in Chemistry @ML_Chem

2 years ago

A preprint of the OpenMM 8 paper is out now:

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Hannes Stärk @HannesStaerk

2 years ago

In the LoGG reading group today: Shuxin Zheng presents their Distributional Graphormer. A large diffusion model => towards sampling Boltzmann distributions of proteins! Join us in 50 minutes 11am EDT / 3pm UTC on Zoom: m2d2.io/talks/logg/abo… Paper: arxiv.org/abs/2306.05445

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The Nobel Prize @NobelPrize

2 years ago

One of literature laureate Toni Morrison's most impactful books, 'Beloved' starts with a dedication to "sixty million and more" – the Africans who died during the Atlantic slave trade. In the novel, Morrison takes an unflinching look at slavery's horrors and its lasting scars.

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CompChemURG @CompChemURG

2 years ago

Now we have @richardjgowers from @mdanalysis! Richard will describe how mentoring is used in software development and MDAnalysis 💻

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Ben See @ClimateBen

2 years ago

BREAKING: scientists confirm their growing fears of an ecosystem collapse vortex in the 2020s, '30s, and '40s due to activities of the industrial GDP growth economic system 🧵 nature.com/articles/s4189…

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sam @sam_d_1995

2 years ago

New York City is one of the safest places in the entire country.

The Real GOP 🇺🇸 @TheRealGOP

2 years ago

New York City is one of the safest places in the entire country. https://t.co/eRrWtdPUie

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Mike Hudema @MikeHudema

3 years ago

When we let nature be nature amazing things can happen. Protect nature in all its forms. #ActOnClimate #climateAction #climate #energy #nature #rewilding

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Paul Seibert @BEH0LDINGEYE

3 years ago

“The Narrows” - @SuperRare. This particular shot has never been taken before. Taken at almost 3 miles above NYC in a 🚁 with the doors open. The pilot had to be on Oxygen to legally and safely pilot the aircraft. This is the result of a highly planned and coordinated photo shoot.

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Daniel Moser / profile inactive @_dmoser

3 years ago

Keep in mind ➡️ Cycling 🚲 is ten times more important than electric cars for reaching net-zero cities(!)👇👇 theconversation.com/cycling-is-ten…

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Peter Nixey @peternixey

3 years ago

I'm in the top 2% of users on StackOverflow. My content there has been viewed by over 1.7M people. And it's unlikely I'll ever write anything there again. Which may be a much bigger problem than it seems. Because it may be the canary in the mine of our collective knowledge. A…

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Bernhard Schölkopf @bschoelkopf

3 years ago

Dear Students, please don't get discouraged... we need you. Quoting another Geoff: "The future depends on some graduate student who is deeply suspicious of everything I have said" (8/8)

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John D. Cook @JohnDCook

3 years ago

"I wonder how long we are going to go on with the double process of cursing the position we are in and blessing everything that's brought us to it." -- G. K. Chesterton

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Ivy Zhang @ivyzhang__

3 years ago

Interested in predicting mutational impact on protein:protein binding? Our new preprint provides a workflow (using open-source software, Perses) for running free energy calculations on protein:protein complexes, focusing on diagnosis of sampling issues: biorxiv.org/content/10.110…

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Anand Srivastava @mbuanand

3 years ago

We have a Valentine's day ❤️🏹e-talk by the one and only @jchodera. Tues (Feb 14), 7 AM USET, 2 PM CEST and 5:30 PM IST. John will talk on integrating the physical framework of statistical mechanics with ML models for a futuristic computer-aided drug discovery approach.