Spring Updates To Rowan
new ui/ux; little calculations are now free; updates to our team
We’ve just released a variety of changes aimed at making Rowan a faster and more convenient tool to help people understand and design molecules.
Since launching around the start of this year, we’ve gotten to talk to a lot of users. One of the big things we realized is that our website, while easier to use than many command-line software packages, was still confusing and off-putting to many non-computational scientists. We’d built a tool that felt like an improved version of the classic batch scheduling tools that computational chemists historically use, not the immersive molecular design experience we wanted to create.
We’ve been working for the past month to fix this, and are finally ready to share the results. Now, the folder view is always visible as a sidebar on the left, and you can jump right into submitting a new calculation from any page on the site:
Calculations now start running faster, thanks to an improved backend queueing system, and our new molecular editor makes it simple to modify and resubmit structures:
Your existing calculations and folders are now always visible on the left side of the screen, making it simple to look at other results, compare scans, etc:
We’re also introducing a change to how we price jobs in Rowan, starting today. For molecules with fewer than 50 atoms, the first 20 non-DFT calculations (xTB and AIMNet2) run per week will be totally free. This includes all workflows that don’t employ DFT, like pKa prediction, conformational searching, and tautomer enumeration.
You can verify whether a job will be free before submitting it:
And you can always see how many free jobs you have left for the week in the upper right corner:
Our aim here is to make Rowan a more available and practical tool for the academic community—we want Rowan to become as helpful and ubiquitous as ChemDraw is, and making it possible for graduate students without corporate budgets to use our software is a big part of that mission.
Finally, we’re excited to share that Eli Mann has joined our team at Rowan as Director of Machine Learning! Eli comes to us with experience from Amazon and from his time studying CS and ML at SMU and Northeastern. At Rowan, Eli will be responsible for employing the latest in AI/ML to make chemical simulation faster, more accurate, and more useful. We can’t wait to share what he is working on!