Sterling G. Baird

How to include extended features (e.g. state variables like temperature or pressure) in a restricted search space: "Fixed parameter ... with out of design value"

8

The model requires certain features in order to obtain a good fit, but these parameters are not fixed, nor are they necessarily something that makes sense to be optimized for...

Change title of plot returned by `plot_marginal_effects` from "% better than experiment average" to "% higher..."

7

My metric is a "lower is better", and the "% better than experiment average" y-axis seems to be associated with a positively oriented scoring metric.

Optimization of analytic functions

2

In Section S.3.B of: > Hickman, R. J.; Aldeghi, M.; Häse, F.; Aspuru-Guzik, A. Bayesian Optimization with Known Experimental and Design Constraints for Chemistry Applications. arXiv:2203.17241 [cond-mat] 2022. https://dx.doi.org/10.48550/arXiv.2203.17241 they...

Reparameterizing compositional linear equality constraints as linear inequality constraints introduces Sobol sampling bias

4

I've been struggling with this concept for a week or two and decided to surface this to the Ax devs in a fresh issue to get some suggestions and as...

Ideas for other models that could be "Lit"-ed

2

Awesome! I see that you already have `LitDimeNet` ([DimeNet](https://github.com/klicperajo/dimenet)), `LitSchNet` ([SchNet](https://github.com/atomistic-machine-learning/SchNet)), and `LitNNConv` ([PyTorch NNConv](https://github.com/pyg-team/pytorch_geometric/blob/master/torch_geometric/nn/conv/nn_conv.py)). A non-exhaustive list of some others that might be interesting are: - `LitCrabNet` ([CrabNet](https://github.com/anthony-wang/CrabNet)) -...

```bash (base) C:\Users\sterg>conda create -n mat_discover python==3.9.* chem_wasserstein WARNING: A directory already exists at the target location 'C:\Users\sterg\miniconda3\envs\mat_discover' but it is not a conda environment. Continue creating environment (y/[n])? y...

Would love to see a matbench submission for DimeNet++

1

Note that I'm unaffiliated See https://matbench.materialsproject.org/ > [Matbench](https://doi.org/10.1038/s41524-020-00406-3) is an [ImageNet](http://www.image-net.org/) for materials science; a curated set of 13 supervised, pre-cleaned, ready-to-use ML tasks for benchmarking and fair comparison. The...

process_map gets stuck at 0% even though process_map runs to completion

2

`4.62.0 3.7.11 (default, Jul 27 2021, 09:42:29) [MSC v.1916 64 bit (AMD64)] win32` [source website]: https://github.com/tqdm/tqdm/ [known issues]: https://github.com/tqdm/tqdm/#faq-and-known-issues [issue tracker]: https://github.com/tqdm/tqdm/issues?q= When I run the example from [stack exchange](https://stackoverflow.com/a/59905309/13697228)...

"layman" definition of interval score using width and coverage

2

I'm trying to figure out how to describe the math behind interval score in a simple way. Based on reading the paper and related literature, I get that it incorporates...

Any examples in the context of adaptive design where one of pinball loss or interval score would be preferred over the other?

1

Having trouble deciding which one is more relevant to my use-case. I'm leaning towards interval score #57, but if you had an example or two of when one might be...