Lin Min Htoo
Lin Min Htoo
### 🚀 The feature, motivation and pitch I am migrating my `torch_geometric` code to the new `torchdata datapipe` interface. I saw that `torch_geometric` already has a few examples, namely: https://github.com/pyg-team/pytorch_geometric/blob/master/examples/datapipe.py...
### 🐛 Describe the bug I ran a series of speed benchmarks comparing 3 methods of building a `datapipe`. This is a continuation of the conversation from https://github.com/pytorch/data/issues/454#issuecomment-1141858156 Brief context:...
Hello Charleshen, Your method is very interesting since you make use of a wide variety of features. I am particularly interested in the part where you extract features using the...
Dear authors, Very nice work, came to know of this through Dominique's excellent talk recently at Valence Discovery's M2D2 series. Since DGN exhibits SOTA performance over many common GNNs, I...
hello esther,  figure 10 in your paper is really nice but I didn't see the code to draw that in this repo. Is that using some other software? Best,...
hello esther, (I found a fix, please see my comment, but I don't know the root cause) i've been trying out the `espsim` library on some molecules. the demo notebooks...
hello Dr Pavel, I chanced across your repo and found it useful to parse docked pdbqt files back to RDKit mol for further analysis. However, sometimes the `pdbqt2mol()` function fails...
Hi Hanjun and team, First of all, awesome work on GLN. I am trying to `pip install -e .` but I keep running into this error: **c++: error: unrecognized command...
hello authors, I chanced across LUNA and thought it could be quite useful. the code seems quite well written too. however, I am aware of several other repos that can...
hi, can `psi4` accept density matrix (`Da` / `Db`) instead of orbital coefficients (`Ca` / `Cb`) as initial guess? (this is for `RHF` so `Da` == `Db` and same for...