add models/cgcnn/{slurm_train_cgcnn_ensemble,use_cgcnn_ensemble}.py

models/bowsr/slurm_array_bowsr_wbm.py

@@ -57,8 +57,9 @@
 slurm_job_id = os.environ.get("SLURM_JOB_ID", "debug")
 slurm_array_task_id = int(os.environ.get("SLURM_ARRAY_TASK_ID", 0))
 out_path = f"{out_dir}/{slurm_array_task_id}.json.gz"
+timestamp = f"{datetime.now():%Y-%m-%d@%H-%M-%S}"
 
-print(f"Job started running {datetime.now():%Y-%m-%d@%H-%M}")
+print(f"Job started running {timestamp}")
 print(f"{slurm_job_id = }")
 print(f"{slurm_array_task_id = }")
 print(f"{data_path = }")

models/cgcnn/slurm_train_cgcnn_ensemble.py

@@ -0,0 +1,116 @@
+# %%
+import os
+from datetime import datetime
+
+import pandas as pd
+from aviary import ROOT
+from aviary.cgcnn.data import CrystalGraphData, collate_batch
+from aviary.cgcnn.model import CrystalGraphConvNet
+from aviary.core import TaskType
+from aviary.train import df_train_test_split, train_model
+from pymatgen.core import Structure
+from torch.utils.data import DataLoader
+from tqdm import tqdm
+
+from matbench_discovery.slurm import slurm_submit_python
+
+"""
+Train a Wrenformer ensemble of size n_folds on target_col of data_path.
+"""
+
+__author__ = "Janosh Riebesell"
+__date__ = "2022-06-13"
+
+
+# %%
+epochs = 300
+target_col = "formation_energy_per_atom"
+run_name = f"cgcnn-robust-{epochs=}-{target_col}"
+print(f"{run_name=}")
+robust = "robust" in run_name.lower()
+n_folds = 10
+today = f"{datetime.now():%Y-%m-%d}"
+log_dir = f"{os.path.dirname(__file__)}/{today}-{run_name}"
+
+slurm_submit_python(
+    job_name=run_name,
+    partition="ampere",
+    account="LEE-SL3-GPU",
+    time="8:0:0",
+    array=f"1-{n_folds}",
+    log_dir=log_dir,
+    slurm_flags=("--nodes", "1", "--gpus-per-node", "1"),
+    # prepend into sbatch script to source module command and load default env
+    # for Ampere GPU partition before actual job command
+    pre_cmd=". /etc/profile.d/modules.sh; module load rhel8/default-amp;",
+)
+
+
+# %%
+optimizer = "AdamW"
+learning_rate = 3e-4
+batch_size = 128
+swa_start = None
+slurm_array_task_id = int(os.environ.get("SLURM_ARRAY_TASK_ID", 0))
+task_type: TaskType = "regression"
+
+
+# %%
+data_path = f"{ROOT}/datasets/2022-08-13-mp-energies.json.gz"
+# data_path = f"{ROOT}/datasets/2022-08-13-mp-energies-1k-samples.json.gz"
+print(f"{data_path=}")
+df = pd.read_json(data_path).set_index("material_id", drop=False)
+df["structure"] = [Structure.from_dict(s) for s in tqdm(df.structure, disable=None)]
+assert target_col in df
+
+train_df, test_df = df_train_test_split(df, test_size=0.5)
+
+train_data = CrystalGraphData(train_df, task_dict={target_col: task_type})
+train_loader = DataLoader(
+    train_data, batch_size=batch_size, shuffle=True, collate_fn=collate_batch
+)
+
+test_data = CrystalGraphData(test_df, task_dict={target_col: task_type})
+test_loader = DataLoader(
+    test_data, batch_size=batch_size, shuffle=False, collate_fn=collate_batch
+)
+
+# 1 for regression, n_classes for classification
+n_targets = [1 if task_type == "regression" else df[target_col].max() + 1]
+
+model_params = dict(
+    n_targets=n_targets,
+    elem_emb_len=train_data.elem_emb_len,
+    nbr_fea_len=train_data.nbr_fea_dim,
+    task_dict={target_col: task_type},  # e.g. {'exfoliation_en': 'regression'}
+    robust=robust,
+)
+model = CrystalGraphConvNet(**model_params)
+
+run_params = dict(
+    batch_size=batch_size,
+    train_df=dict(shape=train_data.df.shape, columns=", ".join(train_df)),
+    test_df=dict(shape=test_data.df.shape, columns=", ".join(test_df)),
+)
+
+
+# %%
+timestamp = f"{datetime.now():%Y-%m-%d@%H-%M-%S}"
+print(f"Job started running {timestamp}")
+
+train_model(
+    checkpoint="wandb",  # None | 'local' | 'wandb',
+    epochs=epochs,
+    learning_rate=learning_rate,
+    model_params=model_params,
+    model=model,
+    optimizer=optimizer,
+    run_name=run_name,
+    swa_start=swa_start,
+    target_col=target_col,
+    task_type=task_type,
+    test_loader=test_loader,
+    timestamp=timestamp,
+    train_loader=train_loader,
+    wandb_path="janosh/matbench-discovery",
+)

models/cgcnn/use_cgcnn_ensemble.py

@@ -0,0 +1,71 @@
+# %%
+from __future__ import annotations
+
+import os
+from datetime import datetime
+
+import pandas as pd
+import wandb
+from aviary.cgcnn.data import CrystalGraphData, collate_batch
+from aviary.cgcnn.model import CrystalGraphConvNet
+from aviary.deploy import predict_from_wandb_checkpoints
+from pymatgen.core import Structure
+from torch.utils.data import DataLoader
+from tqdm import tqdm
+
+from matbench_discovery import ROOT
+from matbench_discovery.plot_scripts import df_wbm
+
+__author__ = "Janosh Riebesell"
+__date__ = "2022-08-15"
+
+"""
+Script that downloads checkpoints for an ensemble of Wrenformer models trained on the MP
+formation energies, then makes predictions on some dataset, prints ensemble metrics and
+stores predictions to CSV.
+"""
+
+module_dir = os.path.dirname(__file__)
+today = f"{datetime.now():%Y-%m-%d}"
+
+
+# %%
+data_path = f"{ROOT}/data/wbm/2022-10-19-wbm-init-structs.json.bz2"
+df = pd.read_json(data_path).set_index("material_id", drop=False)
+old_len = len(df)
+df = df.dropna()  # two missing initial structures
+assert len(df) == old_len - 2
+
+df["e_form_per_atom_mp2020_corrected"] = df_wbm.e_form_per_atom_mp2020_corrected
+
+target_col = "e_form_per_atom_mp2020_corrected"
+input_col = "initial_structure"
+assert target_col in df, f"{target_col=} not in {list(df)}"
+assert input_col in df, f"{input_col=} not in {list(df)}"
+
+df[input_col] = [Structure.from_dict(x) for x in tqdm(df[input_col])]
+
+wandb.login()
+wandb_api = wandb.Api()
+ensemble_id = "cgcnn-e_form-ensemble-1"
+runs = wandb_api.runs(
+    "janosh/matbench-discovery", filters={"tags": {"$in": [ensemble_id]}}
+)
+
+assert len(runs) == 10, f"Expected 10 runs, got {len(runs)} for {ensemble_id=}"
+
+cg_data = CrystalGraphData(
+    df, task_dict={target_col: "regression"}, structure_col=input_col
+)
+data_loader = DataLoader(
+    cg_data, batch_size=1024, shuffle=False, collate_fn=collate_batch
+)
+df, ensemble_metrics = predict_from_wandb_checkpoints(
+    runs,
+    df=df,
+    target_col=target_col,
+    model_class=CrystalGraphConvNet,
+    data_loader=data_loader,
+)
+
+df.round(6).to_csv(f"{module_dir}/{today}-{ensemble_id}-preds-{target_col}.csv")

models/m3gnet/slurm_array_m3gnet_wbm.py

@@ -51,8 +51,9 @@
 # %%
 slurm_job_id = os.environ.get("SLURM_JOB_ID", "debug")
 slurm_array_task_id = int(os.environ.get("SLURM_ARRAY_TASK_ID", 0))
+timestamp = f"{datetime.now():%Y-%m-%d@%H-%M-%S}"
 
-print(f"Job started running {datetime.now():%Y-%m-%d@%H-%M}")
+print(f"Job started running {timestamp}")
 print(f"{slurm_job_id = }")
 print(f"{slurm_array_task_id = }")
 print(f"{version('m3gnet') = }")

models/wrenformer/mp/use_ensemble.py → models/wrenformer/mp/use_wrenformer_ensemble.py

@@ -6,7 +6,9 @@
 
 import pandas as pd
 import wandb
-from aviary.wrenformer.deploy import deploy_wandb_checkpoints
+from aviary.deploy import predict_from_wandb_checkpoints
+from aviary.wrenformer.data import df_to_in_mem_dataloader
+from aviary.wrenformer.model import Wrenformer
 
 __author__ = "Janosh Riebesell"
 __date__ = "2022-08-15"
@@ -26,8 +28,10 @@
 data_path = "https://figshare.com/files/37570234?private_link=ff0ad14505f9624f0c05"
 df = pd.read_csv(data_path).set_index("material_id")
 
-
 target_col = "e_form_per_atom"
+input_col = "wyckoff"
+assert target_col in df, f"{target_col=} not in {list(df)}"
+assert input_col in df, f"{input_col=} not in {list(df)}"
 
 wandb.login()
 wandb_api = wandb.Api()
@@ -38,8 +42,17 @@
 
 assert len(runs) == 10, f"Expected 10 runs, got {len(runs)} for {ensemble_id=}"
 
-df, ensemble_metrics = deploy_wandb_checkpoints(
-    runs, df, input_col="wyckoff", target_col=target_col
+data_loader = df_to_in_mem_dataloader(
+    df=df,
+    target_col=target_col,
+    batch_size=1024,
+    input_col=input_col,
+    embedding_type="wyckoff",
+    shuffle=False,  # False is default but best be explicit
+)
+
+df, ensemble_metrics = predict_from_wandb_checkpoints(
+    runs, data_loader, df=df, model_class=Wrenformer
 )
 
 df.round(6).to_csv(f"{module_dir}/{today}-{ensemble_id}-preds-{target_col}.csv")

models/wrenformer/slurm_array_wrenformer.py → models/wrenformer/slurm_train_wrenformer_ensemble.py

@@ -2,42 +2,37 @@
 import os
 from datetime import datetime
 
-from aviary.wrenformer.train import train_wrenformer_on_df
+import pandas as pd
+from aviary import ROOT
+from aviary.train import df_train_test_split, train_wrenformer
 
-from matbench_discovery import ROOT
 from matbench_discovery.slurm import slurm_submit_python
 
 """
-Train a Wrenformer
-ensemble of size n_folds on target_col of df_or_path.
+Train a Wrenformer ensemble of size n_folds on target_col of data_path.
 """
 
 __author__ = "Janosh Riebesell"
 __date__ = "2022-08-13"
 
 
 # %%
-df_or_path = f"{ROOT}/data/2022-08-13-mp-energies.json.gz"
-target_col = "energy_per_atom"
-# df_or_path = f"{ROOT}/data/2022-08-25-m3gnet-trainset-mp-2021-struct-energy.json.gz"
-# target_col = "mp_energy_per_atom"
-
 epochs = 300
-job_name = f"wrenformer-robust-{epochs=}-{target_col}"
+target_col = "e_form"
+run_name = f"wrenformer-robust-mp+wbm-{epochs=}-{target_col}"
 n_folds = 10
 today = f"{datetime.now():%Y-%m-%d}"
 dataset = "mp"
-# dataset = 'm3gnet_train_set'
-log_dir = f"{os.path.dirname(__file__)}/{dataset}/{today}-{job_name}"
+log_dir = f"{os.path.dirname(__file__)}/{dataset}/{today}-{run_name}"
 
 slurm_submit_python(
-    job_name=job_name,
+    job_name=run_name,
     partition="ampere",
+    account="LEE-SL3-GPU",
     time="8:0:0",
     array=f"1-{n_folds}",
     log_dir=log_dir,
-    account="LEE-SL3-GPU",
-    slurm_flags=("--nodes 1", "--gpus-per-node 1"),
+    slurm_flags=("--nodes", "1", "--gpus-per-node", "1"),
     # prepend into sbatch script to source module command and load default env
     # for Ampere GPU partition before actual job command
     pre_cmd=". /etc/profile.d/modules.sh; module load rhel8/default-amp;",
@@ -48,39 +43,41 @@
 
 
 # %%
-n_attn_layers = 3
-embedding_aggregations = ("mean",)
-optimizer = "AdamW"
 learning_rate = 3e-4
-task_type = "regression"
-checkpoint = "wandb"  # None | 'local' | 'wandb'
+data_path = f"{ROOT}/data/2022-08-13-mp-energies.json.gz"
+target_col = "energy_per_atom"
+# data_path = f"{ROOT}/data/2022-08-25-m3gnet-trainset-mp-2021-struct-energy.json.gz"
+# target_col = "mp_energy_per_atom"
 batch_size = 128
-swa_start = None
+slurm_array_task_id = int(os.environ.get("SLURM_ARRAY_TASK_ID", 0))
 timestamp = f"{datetime.now():%Y-%m-%d@%H-%M-%S}"
 
-print(f"Job started running {datetime.now():%Y-%m-%d@%H-%M}")
-slurm_job_id = os.environ.get("SLURM_JOB_ID")
-slurm_array_task_id = int(os.environ.get("SLURM_ARRAY_TASK_ID", 0))
+print(f"Job started running {timestamp}")
+print(f"{run_name=}")
+print(f"{data_path=}")
 
-print(f"{slurm_job_id=}")
-print(f"{slurm_array_task_id=}")
-print(f"{job_name=}")
-print(f"{df_or_path=}")
+df = pd.read_json(data_path).set_index("material_id", drop=False)
+assert target_col in df
+train_df, test_df = df_train_test_split(df, test_size=0.3)
+
+run_params = dict(
+    batch_size=batch_size,
+    train_df=dict(shape=train_df.shape, columns=", ".join(train_df)),
+    test_df=dict(shape=test_df.shape, columns=", ".join(test_df)),
+)
 
-train_wrenformer_on_df(
-    run_name=job_name,
+train_wrenformer(
+    run_name=run_name,
+    train_df=train_df,
+    test_df=test_df,
     target_col=target_col,
-    df_or_path=df_or_path,
+    task_type="regression",
     timestamp=timestamp,
-    test_size=0.05,
     # folds=(n_folds, slurm_array_task_id),
     epochs=epochs,
-    n_attn_layers=n_attn_layers,
-    checkpoint=checkpoint,
-    optimizer=optimizer,
+    checkpoint="wandb",  # None | 'local' | 'wandb',
     learning_rate=learning_rate,
-    embedding_aggregations=embedding_aggregations,
     batch_size=batch_size,
-    swa_start=swa_start,
     wandb_path="janosh/matbench-discovery",
+    run_params=run_params,
 )