unique enums + initial structure for api endpoint

openqdc/__init__.py

@@ -19,6 +19,7 @@ def get_project_root():
     "ANI1CCX": "openqdc.datasets.potential.ani",
     "ANI1CCX_V2": "openqdc.datasets.potential.ani",
     "ANI1X": "openqdc.datasets.potential.ani",
+    "ANI2": "openqdc.datasets.potential.ani",
     "Spice": "openqdc.datasets.potential.spice",
     "SpiceV2": "openqdc.datasets.potential.spice",
     "SpiceVL2": "openqdc.datasets.potential.spice",
@@ -100,7 +101,7 @@ def __dir__():
     from .datasets.interaction.metcalf import Metcalf
     from .datasets.interaction.splinter import Splinter
     from .datasets.interaction.x40 import X40
-    from .datasets.potential.ani import ANI1, ANI1CCX, ANI1CCX_V2, ANI1X
+    from .datasets.potential.ani import ANI1, ANI1CCX, ANI1CCX_V2, ANI1X, ANI2
     from .datasets.potential.comp6 import COMP6
     from .datasets.potential.dummy import Dummy
     from .datasets.potential.gdml import GDML

openqdc/cli.py

@@ -16,8 +16,15 @@
 app = typer.Typer(help="OpenQDC CLI")
 
 
+def sanitize(dictionary):
+    return {k.lower().replace("_", "").replace("-", ""): v for k, v in dictionary.items()}
+
+
+SANITIZED_AVAILABLE_DATASETS = sanitize(AVAILABLE_DATASETS)
+
+
 def exist_dataset(dataset):
-    if dataset not in AVAILABLE_DATASETS:
+    if dataset not in sanitize(AVAILABLE_DATASETS):
         logger.error(f"{dataset} is not available. Please open an issue on Github for the team to look into it.")
         return False
     return True
@@ -57,10 +64,10 @@ def download(
     """
     for dataset in list(map(lambda x: x.lower().replace("_", ""), datasets)):
         if exist_dataset(dataset):
-            if AVAILABLE_DATASETS[dataset].no_init().is_cached() and not overwrite:
+            if SANITIZED_AVAILABLE_DATASETS[dataset].no_init().is_cached() and not overwrite:
                 logger.info(f"{dataset} is already cached. Skipping download")
             else:
-                AVAILABLE_DATASETS[dataset](overwrite_local_cache=True, cache_dir=cache_dir)
+                SANITIZED_AVAILABLE_DATASETS[dataset](overwrite_local_cache=True, cache_dir=cache_dir)
 
 
 @app.command()
@@ -115,18 +122,17 @@ def fetch(
         openqdc fetch Spice
     """
     if datasets[0].lower() == "all":
-        dataset_names = AVAILABLE_DATASETS
+        dataset_names = list(sanitize(AVAILABLE_DATASETS).keys())
     elif datasets[0].lower() == "potential":
-        dataset_names = AVAILABLE_POTENTIAL_DATASETS
+        dataset_names = list(sanitize(AVAILABLE_POTENTIAL_DATASETS).keys())
     elif datasets[0].lower() == "interaction":
-        dataset_names = AVAILABLE_INTERACTION_DATASETS
+        dataset_names = list(sanitize(AVAILABLE_INTERACTION_DATASETS).keys())
     else:
         dataset_names = datasets
-
     for dataset in list(map(lambda x: x.lower().replace("_", ""), dataset_names)):
         if exist_dataset(dataset):
             try:
-                AVAILABLE_DATASETS[dataset].fetch(cache_dir, overwrite)
+                SANITIZED_AVAILABLE_DATASETS[dataset].fetch(cache_dir, overwrite)
             except Exception as e:
                 logger.error(f"Something unexpected happended while fetching {dataset}: {repr(e)}")
 
@@ -152,9 +158,9 @@ def preprocess(
     """
     for dataset in list(map(lambda x: x.lower().replace("_", ""), datasets)):
         if exist_dataset(dataset):
-            logger.info(f"Preprocessing {AVAILABLE_DATASETS[dataset].__name__}")
+            logger.info(f"Preprocessing {SANITIZED_AVAILABLE_DATASETS[dataset].__name__}")
             try:
-                AVAILABLE_DATASETS[dataset].no_init().preprocess(upload=upload, overwrite=overwrite)
+                SANITIZED_AVAILABLE_DATASETS[dataset].no_init().preprocess(upload=upload, overwrite=overwrite)
             except Exception as e:
                 logger.error(f"Error while preprocessing {dataset}. {e}. Did you fetch the dataset first?")
                 raise e

openqdc/datasets/base.py

@@ -89,7 +89,7 @@ def __init__(
         energy_unit: Optional[str] = None,
         distance_unit: Optional[str] = None,
         array_format: str = "numpy",
-        energy_type: str = "formation",
+        energy_type: Optional[str] = "formation",
         overwrite_local_cache: bool = False,
         cache_dir: Optional[str] = None,
         recompute_statistics: bool = False,
@@ -112,7 +112,7 @@ def __init__(
             Format to return arrays in. Supported formats: ["numpy", "torch", "jax"]
         energy_type
             Type of isolated atom energy to use for the dataset. Default: "formation"
-            Supported types: ["formation", "regression", "null"]
+            Supported types: ["formation", "regression", "null", None]
         overwrite_local_cache
             Whether to overwrite the locally cached dataset.
         cache_dir
@@ -133,7 +133,7 @@ def __init__(
         self.recompute_statistics = recompute_statistics
         self.regressor_kwargs = regressor_kwargs
         self.transform = transform
-        self.energy_type = energy_type
+        self.energy_type = energy_type if energy_type is not None else "null"
         self.refit_e0s = recompute_statistics or overwrite_local_cache
         if not self.is_preprocessed():
             raise DatasetNotAvailableError(self.__name__)

openqdc/datasets/energies.py

@@ -7,12 +7,11 @@
 from loguru import logger
 
 from openqdc.methods.enums import PotentialMethod
-from openqdc.utils.constants import ATOM_SYMBOLS, ATOMIC_NUMBERS
+from openqdc.utils.constants import ATOM_SYMBOLS, ATOMIC_NUMBERS, MAX_CHARGE_NUMBER
 from openqdc.utils.io import load_pkl, save_pkl
 from openqdc.utils.regressor import Regressor
 
 POSSIBLE_ENERGIES = ["formation", "regression", "null"]
-MAX_CHARGE_NUMBER = 21
 
 
 def dispatch_factory(data, **kwargs) -> "IsolatedEnergyInterface":

openqdc/datasets/interaction/__init__.py

@@ -6,12 +6,12 @@
 from .x40 import X40
 
 AVAILABLE_INTERACTION_DATASETS = {
-    "des5m": DES5M,
-    "des370k": DES370K,
-    "dess66": DESS66,
-    "dess66x8": DESS66x8,
-    "l7": L7,
-    "metcalf": Metcalf,
-    "splinter": Splinter,
-    "x40": X40,
+    "DES5M": DES5M,
+    "DES370K": DES370K,
+    "DESS66": DESS66,
+    "DESS66x8": DESS66x8,
+    "L7": L7,
+    "Metcalf": Metcalf,
+    "Splinter": Splinter,
+    "X40": X40,
 }

openqdc/datasets/potential/__init__.py

@@ -1,4 +1,4 @@
-from .ani import ANI1, ANI1CCX, ANI1CCX_V2, ANI1X
+from .ani import ANI1, ANI1CCX, ANI1CCX_V2, ANI1X, ANI2
 from .comp6 import COMP6
 from .dummy import Dummy
 from .gdml import GDML
@@ -21,33 +21,33 @@
 from .waterclusters3_30 import WaterClusters
 
 AVAILABLE_POTENTIAL_DATASETS = {
-    "ani1": ANI1,
-    "ani1ccx": ANI1CCX,
-    "ani1ccxv2": ANI1CCX_V2,
-    "ani1x": ANI1X,
-    "comp6": COMP6,
-    "gdml": GDML,
-    "geom": GEOM,
-    "iso17": ISO17,
-    "molecule3d": Molecule3D,
-    "nabladft": NablaDFT,
-    "orbnetdenali": OrbnetDenali,
-    "pcqmb3lyp": PCQM_B3LYP,
-    "pcqmpm6": PCQM_PM6,
-    "qm7x": QM7X,
-    "qm7xv2": QM7X_V2,
-    "qmugs": QMugs,
-    "qmugsv2": QMugs_V2,
-    "sn2rxn": SN2RXN,
-    "solvatedpeptides": SolvatedPeptides,
-    "spice": Spice,
-    "spicev2": SpiceV2,
-    "spicevl2": SpiceVL2,
-    "tmqm": TMQM,
-    "transition1x": Transition1X,
-    "watercluster": WaterClusters,
-    "multixcqm9": MultixcQM9,
-    "multixcqm9v2": MultixcQM9_V2,
-    "revmd17": RevMD17,
-    "md22": MD22,
+    "ANI1": ANI1,
+    "ANI1CCX": ANI1CCX,
+    "ANI1CCX_V2": ANI1CCX_V2,
+    "ANI1X": ANI1X,
+    "COMP6": COMP6,
+    "GDML": GDML,
+    "GEOM": GEOM,
+    "ISO17": ISO17,
+    "Molecule3D": Molecule3D,
+    "NablaDFT": NablaDFT,
+    "OrbnetDenali": OrbnetDenali,
+    "PCQM_B3LYP": PCQM_B3LYP,
+    "PCQM_PM6": PCQM_PM6,
+    "QM7X": QM7X,
+    "QM7X_V2": QM7X_V2,
+    "QMugs": QMugs,
+    "QMugs_V2": QMugs_V2,
+    "SN2RXN": SN2RXN,
+    "SolvatedPeptides": SolvatedPeptides,
+    "Spice": Spice,
+    "SpiceV2": SpiceV2,
+    "SpiceVL2": SpiceVL2,
+    "TMQM": TMQM,
+    "Transition1X": Transition1X,
+    "WaterClusters": WaterClusters,
+    "MultixcQM9": MultixcQM9,
+    "MultixcQM9_V2": MultixcQM9_V2,
+    "RevMD17": RevMD17,
+    "MD22": MD22,
 }

openqdc/datasets/potential/ani.py

@@ -1,12 +1,42 @@
 import os
 from os.path import join as p_join
 
+import numpy as np
+
 from openqdc.datasets.base import BaseDataset
 from openqdc.methods import PotentialMethod
-from openqdc.utils import read_qc_archive_h5
+from openqdc.utils import load_hdf5_file, read_qc_archive_h5
 from openqdc.utils.io import get_local_cache
 
 
+def read_ani2_h5(raw_path):
+    h5f = load_hdf5_file(raw_path)
+    samples = []
+    for _, props in h5f.items():
+        samples.append(extract_ani2_entries(props))
+    return samples
+
+
+def extract_ani2_entries(properties):
+    coordinates = properties["coordinates"]
+    species = properties["species"]
+    forces = properties["forces"]
+    energies = properties["energies"]
+    n_atoms = coordinates.shape[1]
+    n_entries = coordinates.shape[0]
+    flattened_coordinates = coordinates[:].reshape((-1, 3))
+    xs = np.stack((species[:].flatten(), np.zeros(flattened_coordinates.shape[0])), axis=-1)
+    res = dict(
+        name=np.array(["ANI2"] * n_entries),
+        subset=np.array([str(n_atoms)] * n_entries),
+        energies=energies[:].reshape((-1, 1)).astype(np.float64),
+        atomic_inputs=np.concatenate((xs, flattened_coordinates), axis=-1, dtype=np.float32),
+        n_atoms=np.array([n_atoms] * n_entries, dtype=np.int32),
+        forces=forces[:].reshape(-1, 3, 1).astype(np.float32),
+    )
+    return res
+
+
 class ANI1(BaseDataset):
     """
     The ANI-1 dataset is a collection of 22 x 10^6 structural conformations from 57,000 distinct small
@@ -176,3 +206,51 @@ class ANI1CCX_V2(ANI1CCX):
 
     __energy_methods__ = ANI1CCX.__energy_methods__ + [PotentialMethod.PM6, PotentialMethod.GFN2_XTB]
     energy_target_names = ANI1CCX.energy_target_names + ["PM6", "GFN2"]
+
+
+class ANI2(ANI1):
+    """ """
+
+    __name__ = "ani2"
+    __energy_unit__ = "hartree"
+    __distance_unit__ = "ang"
+    __forces_unit__ = "hartree/ang"
+
+    __energy_methods__ = [
+        # PotentialMethod.NONE,  # "b973c/def2mtzvp",
+        PotentialMethod.WB97X_6_31G_D,  # "wb97x/631gd", # PAPER DATASET
+        # PotentialMethod.NONE,  # "wb97md3bj/def2tzvpp",
+        # PotentialMethod.NONE,  # "wb97mv/def2tzvpp",
+        # PotentialMethod.NONE,  # "wb97x/def2tzvpp",
+    ]
+
+    energy_target_names = [
+        # "b973c/def2mtzvp",
+        "wb97x/631gd",
+        # "wb97md3bj/def2tzvpp",
+        # "wb97mv/def2tzvpp",
+        # "wb97x/def2tzvpp",
+    ]
+
+    force_target_names = ["wb97x/631gd"]  # "b973c/def2mtzvp",
+
+    __force_mask__ = [True]
+    __links__ = {  # "ANI-2x-B973c-def2mTZVP.tar.gz": "https://zenodo.org/records/10108942/files/ANI-2x-B973c-def2mTZVP.tar.gz?download=1",  # noqa
+        # "ANI-2x-wB97MD3BJ-def2TZVPP.tar.gz": "https://zenodo.org/records/10108942/files/ANI-2x-wB97MD3BJ-def2TZVPP.tar.gz?download=1", # noqa
+        # "ANI-2x-wB97MV-def2TZVPP.tar.gz": "https://zenodo.org/records/10108942/files/ANI-2x-wB97MV-def2TZVPP.tar.gz?download=1", # noqa
+        "ANI-2x-wB97X-631Gd.tar.gz": "https://zenodo.org/records/10108942/files/ANI-2x-wB97X-631Gd.tar.gz?download=1",  # noqa
+        # "ANI-2x-wB97X-def2TZVPP.tar.gz": "https://zenodo.org/records/10108942/files/ANI-2x-wB97X-def2TZVPP.tar.gz?download=1", # noqa
+    }
+
+    def __smiles_converter__(self, x):
+        """util function to convert string to smiles: useful if the smiles is
+        encoded in a different format than its display format
+        """
+        return x
+
+    def read_raw_entries(self):
+        samples = []
+        for lvl_theory in self.__links__.keys():
+            raw_path = p_join(self.root, "final_h5", f"{lvl_theory.split('.')[0]}.h5")
+            samples.extend(read_ani2_h5(raw_path))
+        return samples

openqdc/datasets/potential/comp6.py

@@ -26,8 +26,8 @@ class COMP6(BaseDataset):
 
     # watchout that forces are stored as -grad(E)
     __energy_unit__ = "kcal/mol"
-    __distance_unit__ = "bohr"  # bohr
-    __forces_unit__ = "kcal/mol/bohr"
+    __distance_unit__ = "ang"  # angstorm
+    __forces_unit__ = "kcal/mol/ang"
 
     __energy_methods__ = [
         PotentialMethod.WB97X_6_31G_D,  # "wb97x/6-31g*",

openqdc/datasets/potential/gdml.py

@@ -54,8 +54,8 @@ class GDML(BaseDataset):
     ]
 
     __energy_unit__ = "kcal/mol"
-    __distance_unit__ = "bohr"
-    __forces_unit__ = "kcal/mol/bohr"
+    __distance_unit__ = "ang"
+    __forces_unit__ = "kcal/mol/ang"
     __links__ = {
         "gdb7_9.hdf5.gz": "https://zenodo.org/record/3588361/files/208.hdf5.gz",
         "gdb10_13.hdf5.gz": "https://zenodo.org/record/3588364/files/209.hdf5.gz",

openqdc/datasets/potential/iso_17.py

@@ -40,8 +40,8 @@ class ISO17(BaseDataset):
     ]
 
     __energy_unit__ = "ev"
-    __distance_unit__ = "bohr"  # bohr
-    __forces_unit__ = "ev/bohr"
+    __distance_unit__ = "ang"
+    __forces_unit__ = "ev/ang"
     __links__ = {"iso_17.hdf5.gz": "https://zenodo.org/record/3585907/files/216.hdf5.gz"}
 
     def __smiles_converter__(self, x):

openqdc/datasets/potential/molecule3d.py

@@ -41,8 +41,8 @@ def read_mol(mol: Chem.rdchem.Mol, energy: float) -> Dict[str, np.ndarray]:
     res = dict(
         name=np.array([smiles]),
         subset=np.array(["molecule3d"]),
-        energies=np.array([energy]).astype(np.float32)[:, None],
-        atomic_inputs=np.concatenate((x, positions), axis=-1, dtype=np.float64),
+        energies=np.array([energy]).astype(np.float64)[:, None],
+        atomic_inputs=np.concatenate((x, positions), axis=-1, dtype=np.float32),
         n_atoms=np.array([x.shape[0]], dtype=np.int32),
     )
 

openqdc/datasets/potential/qm7x.py

@@ -57,7 +57,7 @@ class QM7X(BaseDataset):
 
     __energy_methods__ = [PotentialMethod.PBE0_DEF2_TZVP, PotentialMethod.DFT3B]  # "pbe0/def2-tzvp", "dft3b"]
 
-    energy_target_names = ["ePBE0", "eMBD"]
+    energy_target_names = ["ePBE0+MBD", "eDFTB+MBD"]
 
     __force_mask__ = [True, True]