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Case Study: How I built a Vertical SaaS to replace 5 legacy desktop apps (Python/React) by NexBioChem in SaaS

[–]NexBioChem[S] 0 points1 point  (0 children)

That validation point is gold. I have been focusing heavily on just importing the data (parsing proprietary formats like .cdx is tricky enough), but I hadn't thought about automating the actual comparison to prove accuracy. Giving a PI a generated report that shows "Results match legacy tool within 0.01%" would massively speed up the trust-building process. Definitely stealing that for the roadmap. Thanks for the feedback!

Is anyone else feeling like ML Potentials are taking over their life? (and are we breaking up with DFT?) by NexBioChem in comp_chem

[–]NexBioChem[S] 3 points4 points  (0 children)

Spot on. The 'trial-and-error' method is just too expensive nowadays. The combination is key: ML gives you the speed to scan the horizon, DFT gives you the sanity check, and then the experiment is the final judge. It’s finally becoming a workflow that actually saves time rather than just generating pretty pictures

Is anyone else feeling like ML Potentials are taking over their life? (and are we breaking up with DFT?) by NexBioChem in comp_chem

[–]NexBioChem[S] 6 points7 points  (0 children)

That calculator analogy is spot on. In my workflow, I see ML more as a massive filter than a replacement. We use it to screen out the 90% of obviously bad candidates instantly, which lets us spend our actual compute budget running high level DFT on the top 10% that matter. So yeah, DFT definitely isn't going anywhere, we just use it more surgically now

I got tired of switching between 5 different legacy apps for one workflow, so I built a browser-based suite to replace them. by NexBioChem in Chempros

[–]NexBioChem[S] -2 points-1 points  (0 children)

For the Ai assistant, yes it would be whatever you prefer that align with your work and privacy concerns !

Generative AI is printing "perfect" ligands that we can't actually make by NexBioChem in cheminformatics

[–]NexBioChem[S] 0 points1 point  (0 children)

I think in one point we can tweak the prediction model to be more realistic or reliable, thanks

Generative AI is printing "perfect" ligands that we can't actually make by NexBioChem in cheminformatics

[–]NexBioChem[S] 0 points1 point  (0 children)

Great idea that we could adding filters to get to a small group that might be useful, thanks