Olexandr Isayev

Dear @bartdemooij , thanks for reporting. It seems your system is too large to fit into your GPU memory. At this point, we implemented only direct algorithms that would be...

Since your code invokes a CUDA memory error, I would assume you need to check your run script and check its correctness. It seems to be still running on a...

What kinds of extra characters do you have? You probably need to standardize your SMILEs (remove metals, mixtures, stereochemistry, etc.).

@owenustc just filter out invalid SMILES if you need more samples. Also, training RL models require some experience and practice; look up for the learning rates and gradients. Better take...

Gustavo, I guess your data is a list, but the model expects a tensor. On Mon, Oct 19, 2020 at 4:48 PM Gustavo Seabra wrote: > Hi, > > I'm...

Oh makes sense. Yeah, it does not work with the latest pytorch, you still have to run it with the old one. On Mon, Oct 19, 2020 at 8:10 PM...

Hey, @gmseabra thanks for stress-testing this repo:) I think you could just use `checkpoint_biggest` generator and use `hidden_size`, `stack_width`, `stack_depth`, `lr` and other parameters from this big model.

@zhouhao-learning : this is exactly what @gmseabra means! If you *just* use the generator it will produce unbiased new molecules without property optimization.

@zhouhao-learning Please elaborate in depth what exactly do you mean? By 'don't want to use any rules' do you mean all rules of chemistry or specific property optimization? If former,...

Sorry, I misunderstood you. But to me, "use my SMILES data" does not mean "randomly generate molecules". However, this could be done quite easily. 1. You could load our pretrained...