We lifted 8 functions out of this paper's own repositories and ran 5 of them in a sandbox. "Ran" means the function executed on a synthesized input and returned a value. It is not a reproduction of the paper's results.
| Repository | Role | Ran |
|---|---|---|
| coleygroup/rogi | canonical | 5 of 8 |
| Function | Status | Where it lives |
|---|---|---|
| MODI | Ran | coleygroup/rogi/src/rogi/modi.py code served (permissive licence) · get_code("db40c014a849bfba") |
| RMODI | Ran | coleygroup/rogi/src/rogi/modi.py code served (permissive licence) · get_code("84973c24421d9b67") |
| get_config_from_root | Ran | coleygroup/rogi/versioneer.py code served (permissive licence) · get_code("51944f53542b7e19") |
| nmoment | Ran | coleygroup/rogi/src/rogi/roughness_index.py code served (permissive licence) · get_code("2238073efaa41d2e") |
| unsquareform | Ran | coleygroup/rogi/src/rogi/roughness_index.py code served (permissive licence) · get_code("cd381478e539bfdf") |
| register_vcs_handler | Not yet run | coleygroup/rogi/src/rogi/_version.py code served (permissive licence) · get_code("c55cafde08716f01") |
| run_command | Not yet run | coleygroup/rogi/src/rogi/_version.py code served (permissive licence) · get_code("dbb37355631dabcf") |
| versions_from_parentdir | Not yet run | coleygroup/rogi/src/rogi/_version.py code served (permissive licence) · get_code("5032e3b81c0fffb3") |
Some links come from the archived Papers with Code dataset (CC BY-SA 4.0): attribution and licence.
In molecular discovery and drug design, structure-property relationships and activity landscapes are often qualitatively or quantitatively analyzed to guide the navigation of chemical space. The roughness (or smoothness) of these molecular property landscapes is one of their most studied geometric attributes, as it can characterize the presence of activity cliffs, with rougher landscapes generally expected to pose tougher optimization challenges. Here, we introduce a general, quantitative measure for describing the roughness of molecular property landscapes. The proposed roughness index (ROGI) is loosely inspired by the concept of fractal dimension and strongly correlates with the out-of-sample error achieved by machine learning models on numerous regression tasks.
The same record, over MCP at https://syntology.ai/mcp:
get_harvested_code_for_paper("2207.09250")
get_code_for_paper("2207.09250")
have("2207.09250")
Connect an agent — have() is free.