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| 1 | +# All objective functions |
| 2 | + |
| 3 | +These are all the objective functions available on `poli`. Click on one of them to get a minimal working example of how to use it. |
| 4 | + |
| 5 | + |
| 6 | +### Toy problems |
| 7 | + |
| 8 | +::::{grid} |
| 9 | +:gutter: 3 |
| 10 | + |
| 11 | +:::{grid-item-card} White noise |
| 12 | +:link: ./using_poli/objective_repository/white_noise.html |
| 13 | +:columns: 6 |
| 14 | +White noise drawn from a unit Gaussian |
| 15 | +::: |
| 16 | + |
| 17 | +:::{grid-item-card} Aloha |
| 18 | +:link: ./using_poli/objective_repository/aloha.html |
| 19 | +:columns: 6 |
| 20 | +A toy example about optimizing 5-letter words to spell "ALOHA" |
| 21 | +::: |
| 22 | + |
| 23 | +:::: |
| 24 | + |
| 25 | +### Small molecules |
| 26 | + |
| 27 | +Most of our problems are based on the [PMO]() benchmark, by Gao et al [TODO: add cite]. |
| 28 | + |
| 29 | +::::{grid} |
| 30 | +:gutter: 3 |
| 31 | + |
| 32 | +:::{grid-item-card} Quantitative Estimate of Druglikeness (QED) |
| 33 | +:link: ./using_poli/objective_repository/rdkit_qed.html |
| 34 | +:columns: 6 |
| 35 | +Computing the QED using `RDKit`. |
| 36 | +::: |
| 37 | + |
| 38 | +:::{grid-item-card} Log-solubility (LogP) |
| 39 | +:link: ./using_poli/objective_repository/rdkit_logp.html |
| 40 | +:columns: 6 |
| 41 | +Computing the log-quotient of solubilities using `RDKit`. |
| 42 | +::: |
| 43 | + |
| 44 | +:::{grid-item-card} TDC oracles [WIP] |
| 45 | +:link: ./using_poli/objective_repository/tdc_oracles.html |
| 46 | +:columns: 6 |
| 47 | +Some of the oracles provided by the Therapeutics Data Commons. [WIP] |
| 48 | +::: |
| 49 | + |
| 50 | +:::{grid-item-card} GuacaMol [WIP] |
| 51 | +:link: ./using_poli/objective_repository/tdc_oracles.html |
| 52 | +:columns: 6 |
| 53 | +Some of the oracles provided by GuacaMol. [WIP] |
| 54 | +::: |
| 55 | + |
| 56 | +:::: |
| 57 | + |
| 58 | +### Proteins |
| 59 | + |
| 60 | +::::{grid} |
| 61 | +:gutter: 3 |
| 62 | + |
| 63 | +:::{grid-item-card} Protein Stability (using `foldx`) |
| 64 | +:link: ./using_poli/objective_repository/foldx_stability.html |
| 65 | +:columns: 6 |
| 66 | +Stability of mutations of a wildtype using `foldx` |
| 67 | +::: |
| 68 | + |
| 69 | +:::{grid-item-card} Protein SASA score (using `foldx`) |
| 70 | +:link: ./using_poli/objective_repository/foldx_sasa.html |
| 71 | +:columns: 6 |
| 72 | +Solvent accessibility of mutations of a wildtype using `foldx` |
| 73 | +::: |
| 74 | + |
| 75 | +:::{grid-item-card} Protein Stability (using `RaSP`) [WIP] |
| 76 | +:link: ./using_poli/objective_repository/RaSP.html |
| 77 | +:columns: 6 |
| 78 | +Rapid Stability Predictions of single mutations from a wildtype. [WIP] |
| 79 | +::: |
| 80 | + |
| 81 | +:::: |
| 82 | + |
| 83 | +### Other |
| 84 | + |
| 85 | +::::{grid} |
| 86 | +:gutter: 3 |
| 87 | + |
| 88 | +:::{grid-item-card} Mario jumps |
| 89 | +:link: ./using_poli/objective_repository/super_mario_bros.html |
| 90 | +:columns: 6 |
| 91 | +Optimizing the number of jumps on a Super Mario Bros level |
| 92 | +::: |
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