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Matbench Pull Request Template

Thanks for making a PR to Matbench! We appreciate your contribution (like, a lot). To make things run smoothly, check out the following templates,
depending on what kind of PR you are making.

If you are making a benchmark submission (i.e., you have tried an algorithm on Matbench and want to appear on the leaderboard),
please use the template under Benchmark submissions.

If you are making changes to the core matbench code, data, or docs, please use the template under Core code/data/docs changes.

Benchmark submissions

Benchmark submissions can include a full benchmark on any of the benchmarks Matbench submits, as well as any subset of tasks within a benchmark (e.g., 3 Matbench v0.1 tasks your algorithm supports).

Brief description of your algorithm

DenseGNN's architecture begins with an input block embedding atom, bond, and graph features, employing KNN for edge selection and Gaussian functions for edge distances. It features a 128-dimensional space for atomic embeddings, incorporating LOPE for local environment details. The framework includes a sequentially connected structure with five GC blocks, each updating edge, node, and graph features through MLPs and residual networks. This design adopts a Dense Connection Network (DCN) concept, directly linking all blocks for efficient information flow and implicit deep supervision, aiding in training deeper networks and preventing over-smoothing. An independent readout module consolidates features for crystal property predictions, with training managed via Adam optimizer over 300 epochs.

Included files

If you are making a benchmark submission, please only include the submission as a folder in the /benchmarks directory with the format <benchmark_name>_<algorithm_name>. Your PR should have no other changes to the core code.
The submission should have these three required files, as indicated in the
docs:

Example

-- benchmarks
---- matbench_v0.1_my_algorithm
------ results.json.gz             # required filename
------ notebook.ipynb              # required filename
------ info.json                   # required filename

Please make sure each of these files has the information specified in the docs.

If you have other short/small files required for the notebook, please give a brief overview of what each one is used for and how to use it.

Label the pull request

Label the pull request with the new_benchmark label.

Core code/data/docs changes

Brief description of changes

Please include a brief description of the changes you are making, in bullet point format.

Tests

Indicate if your code requires new tests and whether they are included with your PR. ALL core code/data/docs changes adding new features must have new tests for them.

Closed issues or PRs

Indicate if your PR closes any currently open issues or supersedes any other currently open PRs.

Label the pull request

Label the pull request with the code or docs labels, depending on which one (or both) applies.