I started chemistry information gathering in libraries in 1980. I first used a machine for it in 1985, it really improved the coverage. The machines have gotten incrementally better, and I’ve developed my skill sorting it in parallel. Sure, I’m using AI now, following through to original sources.

Ophie Dokie 🌻@ophiedokie.bsky.social · 3w ago

So, ok, a thing about telling yr audience "i use AI for my info gathering/research but then I look over it and fix any errors" is that you unfortunately told me youve outsourced your knowledge base on this subject to the machine, and therefore I have no reason to believe you CAN catch those errors

Don't miss your chance to register for the Structured Learning Workshop, to be held October 27-28 in Gothenburg, Sweden. 🇸🇪 Amazing line-up of speakers, super excited to be hosting this event now for the 4th year here at Chalmers! Registration link and more info: chalmers.ungapped.io/Events/5f087...

2026 CHAIR Structured Learning Workshop

Welcome to the 2026 Chalmers AI Research Center Workshop for Structured Learning. In this workshop we broadly cover topics related to Structured Learning targeting specifically the following questions...

chalmers.ungapped.io

Is that even a word in English? I thought it was Hawaiian. Those who know know.

The first GroMoChem in Groningen was a fantastic conference, so many great speakers from all areas of chemistry! Many thanks to Syuzanna Harutyunyan and the other organizers!

This is the first time I’ve been to a conference where shoes were included with the registration! #Wadlopen gromochem.web.rug.nl/wadlopen.php

Fingers crossed for the bumblebees 🐝, this could become a cherry 🍒 summer 🌞!

A short synthesis of aza-saccharins through anionic Fries Rearrangement. A fun project, thanks Mario Leypold and Karolina Kwapien for bringing me into this! doi.org/10.1039/d6sc...

Regioselective synthesis of aza-saccharins via anionic [1,4] Fries-type rearrangement of aryl sulfonimidoyl fluorides

A regioselective synthesis of aromatic and aliphatic aza-saccharins as cyclic sulfonimidamide derivatives is reported, starting from easily accessible aryl sulfonimidoyl fluorides and primary or secon...

doi.org

Can we start differentiating between predicting enantioselectivity, and predicting the magnitude of the selectivity? The latter includes most recent ML models. You can identify it by the absence of negative numbers, and getting the same value for both enantiomers of the reagent/catalyst.

On my way home from the organic chemistry winter meeting #OKV39 in Norway. I really liked the format, morning ski, a few invited talks, and the rest of the presentations from young researchers, from bachelor projects to postdocs. And karaoke night yesterday 😊❄️🏔️

Wow, the “hotel room” I got at #OKV39 is actually an apartment with two bedrooms and a living room that seats 11! I should have brought my family! Hopefully the temperature goes up to -15° tomorrow, for some morning skiing before the lectures.

On my way to Norway for my first Organic Chemistry Winter meeting (with skiing) 😊⛷️, really looking forward to it! #OKV39

Q2MM is the most accurate method for predicting asymmetric selectivity, but developing a reaction specific method requires significant time and expertise. Mikaela just made the process simpler by implementing a modified Fuerza. Thanks to Olaf and Paul for long collaboration doi.org/10.1021/acs....

Rapid FF Generation via Hessian-Informed Initial Parameters and Automated Refinement

The FUERZA method and its modifications have greatly improved the generation of force field parameters from electronic structure calculations. The QFUERZA method presented here addresses some of the s...

doi.org

We've inserted a modified FUERZA into Q2MM: doi.org/10.26434/che...

Rapid FF Generation via Hessian-informed Initial Parameters and Automated Refinement

The FUERZA method and its modifications have greatly improved the generation of accurate force field parameters from electronic structure calculations. The QFUERZA method presented here addresses some...

doi.org

@supersciencegrl.co.uk is now a part of our team, and visited Gothenburg for a week! Great to have her, and fun to have time for an outing 😊

For the first time, I predicted a Nobel prize topic correctly! I did not pre-announce it on social media this year, but @cmjaeger.bsky.social and @peonor.bsky.social can attest that I did announce my guess in person to a room of chemists 🤣 #chemsky #MOFs

Time for the yearly prediction, I’m guessing Paul Anastas and John Warner for Green Chemistry.

Now published in @angewandtechemie.bsky.social: Our hybrid QM/ML model for the prediction of the outcome of the aromatic thianthrenation reaction – with @peonor.bsky.social , @valencekjell.com, and many great colleagues from @astra-zeneca.bsky.social. onlinelibrary.wiley.com/doi/10.1002/...

Predicting Reaction Feasibility and Selectivity of Aromatic C─H Thianthrenation with a QM–ML Hybrid Approach

This paper presents the open-source machine learning model PATTCH, which predicts the reaction feasibility and site-selectivity of aromatic C─H thianthrenation reactions. The model was built using bo....

onlinelibrary.wiley.com

We've been working for a while on a Pareto-based search for reactions. This will bring back a diverse set of high-yielding reactions similar to the query, and will favor recent, high-scale reactions. Thanks Christoph for driving this! doi.org/10.1021/acs....

Precedent Finder: Locating Pareto-Optimal Reactions

We present Precedent Finder, a cheminformatics search tool for locating relevant reaction information in chemical reaction databases. Precedent Finder is a multiobjective optimization, in that it retr...

doi.org

We've used Pareto selection to find a range of diverse and high-yielding precedents for synthesis reactions. Thanks for pushing this, Christoph Bauer! doi.org/10.26434/che...

@lukasmsigmund.bsky.social has now enabled us not only to predict reaction selectivity with ML methods, but also the reaction feasibility, very nice work! Thanks for another great collaboration @valencekjell.com doi.org/10.26434/che...

Predicting Reaction Feasibility and Selectivity of Aromatic C–H Thianthrenation with a QM-ML Hybrid Approach

The direct thianthrenation of aromatic C–H bonds is a valuable late-stage functionalization strategy that can assist, for example, the development of new drugs. We herein present a predictive computat...

doi.org

Sometimes publication can take a while. @kannlab.bsky.social started this complex click chemistry while I was still an academic 🙂. doi.org/10.1039/D5OB...

As promised, postdoc positions at BristolUni.bsky.social available in homogeneous catalysis and computational chemistry exploring the replacement of palladium catalysts by Earth-Abundant Metals: www.bristol.ac.uk/jobs/find/de... #ChemSky #CompChemSky #ChemJobs #UKChemJobs

Robin Bedford@bedcatalysis.bsky.social · last yr.

Exited to announce the EPSRC drEAMcat Prosperity Partnership between bristoluni.bsky.social, AstraZeneca and Labman. This programme will explore replacing palladium catalysts with those based on Earth Abundant Metals in drug production. Postdoc posts (catalysis and computation) coming soon!

The Stockholm Declaration on Chemistry for the Future was launched today: www.stockholm-declaration.org I believe this will be an important guiding document in years to come. Please read, sign, and share!

This has been a spectacular conference, I’ve learned so much! A couple of satellite events remain, then I go home energized for our work on increasing sustainability!

SUCCeSS @success-stockholm.bsky.social · last yr.

The Nobel Symposium Chemistry for the Future is about to start. We are excited for the speakers and observers to arrive. Follow us here for updates. More information on the Symposium and satellite events can be found here: www.su.se/stockholm-un... #chemsky #sustainabilty #greenchem

The thianthrenation reaction of aromatic C-H bonds now has its predictive ML model for assessing both reaction feasibility and selectivity. Many thanks to the amazing team, @peonor.bsky.social, @valencekjell.com, and my colleagues at @astra-zeneca.bsky.social. chemrxiv.org/engage/chemr...

Predicting Reaction Feasibility and Selectivity of Aromatic C–H Thianthrenation with a QM-ML Hybrid Approach

The direct thianthrenation of aromatic C–H bonds is a valuable late-stage functionalization strategy that can assist, for example, the development of new drugs. We herein present a predictive computat...

chemrxiv.org

Senior manager position available in medicinal chemistry at AstraZeneca Gothenburg: careers.astrazeneca.com/job/gothenbu... PS. Don't contact me, I'm not involved in hiring. Just follow the link.

Big thanks to Helena Leuser for bringing me into this exciting collaboration. Synthetically useful, and I think we understand the reactivity difference between benzenes and pyridines. doi.org/10.1021/acs....

Access to Phenolic Pyridopyridazinones and Phthalazinones Using THP Ether-Directed Ortho Lithiation

Route scouting, process research and development, and large-scale synthesis of phenol-substituted pyridopyridazinones (azaphthalazinones) and phthalazinones are reported. For the introduction of one o...

doi.org

The first 11k of the year, I’m still aiming for the half-marathon in mid-May 😊 strava.app.link/zxtMQhpOmSb

Ah, good to see that @nsf-ccas.bsky.social made it to BlueSky, welcome!

Really grateful to be part of this review on predictions of selectivity, driven by @lukasmsigmund.bsky.social ! doi.org/10.1039/D5SC...

Computational tools for the prediction of site- and regioselectivity of organic reactions

The regio- and site-selectivity of organic reactions is one of the most important aspects when it comes to synthesis planning. Due to that, massive research efforts were invested into computational mo...

doi.org