I would say the biggest thing is obviously the architecture, coupling LSTMs with the geometric units that spit out the actual 3D structure that can then be directly optimized via the dRMSD loss function. That's the biggest point of distinction from everything else out there (no contact map prediction, etc.) So it really is about end-to-end differentiability IMO, which hasn't been done before.
As for why it took so long, it is and it is not fine-tuning. Getting RGNs to train _at all_ was a rather difficult process, and required a lot of finicking around. But since I got them working, I haven't actually spent all that much time fine-tuning them, and so I expect there to be a lot of low-hanging fruit in terms of optimizing performance (starting from the baseline I found.)
Comments
I would say the biggest thing is obviously the architecture, coupling LSTMs with the geometric units that spit out the actual 3D structure that can then be directly optimized via the dRMSD loss function. That's the biggest point of distinction from everything else out there (no contact map prediction, etc.) So it really is about end-to-end differentiability IMO, which hasn't been done before.
As for why it took so long, it is and it is not fine-tuning. Getting RGNs to train _at all_ was a rather difficult process, and required a lot of finicking around. But since I got them working, I haven't actually spent all that much time fine-tuning them, and so I expect there to be a lot of low-hanging fruit in terms of optimizing performance (starting from the baseline I found.)