Tweets

2022-09-23T21:32:41+00:00 | 🔗

@andrewwhite01 This seemed interesting GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation https://t.co/NQcbAsEdw6

2022-09-19T18:43:10+00:00 | 🔗

@baoilleach Kinda avoiding the question, but for this specific case I like val = mydict.get(key, None) if val is None: notfound += 1 Thus avoiding the walrus operator question altogether, and IMO how unreadable walrus operator cases could generally be handled

2022-09-16T19:35:40+00:00 | 🔗

Always open to talking about Oloren ChemEngine :) https://t.co/t3nmoO7p9m https://t.co/c8DmWEFd4r https://t.co/dSxeFAy5bT https://t.co/sci2cXikhI

2022-09-14T14:37:15+00:00 | 🔗

@kjelljorner Nice post! other model-agnostic methods that are notable are to first calculate a metric of confidence (e.g. distance to train set, nearest neighbor variance etc.) and to second calibrate the metric on an external validation set to obtain a prediction interval estimator.

2022-09-14T13:02:40+00:00 | 🔗

@janhjensen @rguha Really liked your blog post from 2020 on computing graph edit distance, is that currently the best method still?

2022-09-11T14:08:54+00:00 | 🔗

Simple is often better. You can achieve better performance on Tox21 with an ensemble of random forests and diverse molecular representations vs. graph neural networks. Blog post: https://t.co/yh0wXwVfln Code: https://t.co/ZsAUPmKYuq

2022-08-25T20:21:12+00:00 | 🔗

Very excited about this, it has been in the works for so long. Has personally saved me 100+ hours. Thank you so much to the entire team! https://t.co/4ArEzSkYUc

2022-07-01T14:57:13+00:00 | 🔗

A blog post on R-group substitutions with RDKit, using wildcard atoms and atom map numbers to define attachment points: https://t.co/9KGGKrpm9M. Makes it easy to use RDKit to recreate a table of compounds with multiple R-groups and substitutions. https://t.co/jBNSwAtLFS

2022-06-27T13:58:23+00:00 | 🔗

Love the new smilesDrawer from @skepteis! One functionality I'd missed was the ability to highlight atoms, so I wrote a little code that allows you to highlight atoms via atom map numbers/class (with exposed ability to selectively choose colors)! https://t.co/ysEhsP4T9A https://t.co/r2VtQalICW

2022-06-17T16:56:35+00:00 | 🔗

this makes me so indescribably happy! A long time coming https://t.co/3CM696YgKG