Eli Mann @manntis4
following Jesus, making ML tools for chemistry at @RowanSci rowansci.com Boston, MA Joined May 2024-
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You’re thinking of “ornithology” Ontologically is “The branch of medicine that deals with the diagnosis and treatment of diseases and disorders of the eye”
You’re thinking of “ornithology” Ontologically is “The branch of medicine that deals with the diagnosis and treatment of diseases and disorders of the eye”
🔥nvMolKit landed today🔥 Morgan Fingerprinting, Tanimoto/Cosine similarity and MMFF geometry optimization and conformer generation on GPU, 10-3000x faster. Screen millions of SMILES before coffee & upsize your QSAR pipelines. 🚀 Which dataset operation will you accelerate…
Something different from Rowan today - a call for open-source projects! Many people are interested in contributing to open science but struggle to find good problems or rewrite the same few monoliths. If you're interested in building open science software, check out our list!
I didn't realize that Sella had an internal flag that was default off! We've added results with Sella using internal coordinates. In short: it's quite good, and we've updated our recommendation to reflect that. Updated blog: rowansci.com/blog/which-opt…
I didn't realize that Sella had an internal flag that was default off! We've added results with Sella using internal coordinates. In short: it's quite good, and we've updated our recommendation to reflect that. Updated blog: rowansci.com/blog/which-opt… https://t.co/R6WBlwifKR
Excited to share some recent work with @manntis4 on using ML to predict the aqueous solubility and pH-dependent solubility of unseen organic molecules. This is an important and difficult task, as @wpwalters (and many others) have pointed out: practicalcheminformatics.blogspot.com/2018/09/predic…
New Rowan releases today! (1) We're very excited to be launching new aqueous-solubility-prediction models today, and to be adding pH-dependent solubility to the macropKa workflow (for subscribers).
Automatically finding transition states from reactants + products can be powerful, but it's easy to go wrong: many algorithms are unreliable or far slower than a scan. We've worked hard to make Rowan's TS-finding methods fast & robust, and we're very happy with the result:
Automatically finding transition states from reactants + products can be powerful, but it's easy to go wrong: many algorithms are unreliable or far slower than a scan. We've worked hard to make Rowan's TS-finding methods fast & robust, and we're very happy with the result:
Today on Rowan, we're launching the ability to run double-ended TS searches using the freezing string method (FSM)! This makes it significantly faster and easier to find TSs—just draw the input and output structures, select the level of theory, and Rowan will do the rest.
200% faster inference for molecular simulation — meet OrbMol. OrbMol is built specifically for molecules, from metal complexes to biomolecules and electrolytes. It delivers state-of-the-art accuracy, including protein-ligand binding energies, experimental accuracy in molecular…
Thanks @ChavezforEli @BosBizJournal for featuring my work with @RowanSci in BostInno's 2025 25 under 25 list!
Thanks @ChavezforEli @BosBizJournal for featuring my work with @RowanSci in BostInno's 2025 25 under 25 list!
“We hold these truths to be self evident…” followed by a list of some of the most radical claims ever made, some of which seem dubious even to this day was an incredible move
We thought these TSs looked cool, so we recomputed one using UMA-S. With GPU acceleration, the entire TS (re)optimization and frequency calculation took.... 3 minutes. (There's a lingering 2i cm-1 freq which could doubtless be removed for publication.) labs.rowansci.com/public/calcula…
If you've been running Boltz-2 jobs yourself or through Rowan, you may have noticed that lots are failing this week! We've been tracking issues with the default Boltz-2 MSA server and working to fix this for our users. Here's our full incident report: rowansci.com/blog/msa-failu…
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