diff --git a/graphium/graphium_cpp/commute.cpp b/graphium/graphium_cpp/commute.cpp
index bdebdd41..8dc13ec6 100644
--- a/graphium/graphium_cpp/commute.cpp
+++ b/graphium/graphium_cpp/commute.cpp
@@ -1,6 +1,9 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This file defines and instantiates the `compute_commute_distances`
+//!       function, declared in commute.h and called from features.cpp
+
 #include "commute.h"
 
 #include "electrostatic.h"
diff --git a/graphium/graphium_cpp/commute.h b/graphium/graphium_cpp/commute.h
index 3a46fbfb..9d8b2d87 100644
--- a/graphium/graphium_cpp/commute.h
+++ b/graphium/graphium_cpp/commute.h
@@ -1,6 +1,9 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This header file declares the `compute_commute_distances` function,
+//!       defined in commute.cpp and called from features.cpp
+
 #pragma once
 
 #include "spectral.h"
diff --git a/graphium/graphium_cpp/electrostatic.cpp b/graphium/graphium_cpp/electrostatic.cpp
index ad778d7a..2271f1a1 100644
--- a/graphium/graphium_cpp/electrostatic.cpp
+++ b/graphium/graphium_cpp/electrostatic.cpp
@@ -1,6 +1,10 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This file defines and instantiates the `compute_electrostatic_interactions`
+//!       and `compute_laplacian_pseudoinverse` functions,
+//!       declared in electrostatic.h and called from features.cpp and commute.cpp
+
 #include "electrostatic.h"
 
 #include "spectral.h"
diff --git a/graphium/graphium_cpp/electrostatic.h b/graphium/graphium_cpp/electrostatic.h
index b7280192..5e10583a 100644
--- a/graphium/graphium_cpp/electrostatic.h
+++ b/graphium/graphium_cpp/electrostatic.h
@@ -1,6 +1,10 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This header file declares the `compute_electrostatic_interactions`
+//!       and `compute_laplacian_pseudoinverse` functions,
+//!       defined in electrostatic.cpp and called from features.cpp and commute.cpp
+
 #pragma once
 
 #include "spectral.h"
diff --git a/graphium/graphium_cpp/features.cpp b/graphium/graphium_cpp/features.cpp
index c3f2a6ee..744d255f 100644
--- a/graphium/graphium_cpp/features.cpp
+++ b/graphium/graphium_cpp/features.cpp
@@ -1,6 +1,9 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This file defines generic feature-related functions,
+//!       some of which are declared in features.h for exporting to Python.
+
 #define DEBUG_LOGGING 0
 
 #include "features.h"
diff --git a/graphium/graphium_cpp/features.h b/graphium/graphium_cpp/features.h
index 6d06af64..0164112d 100644
--- a/graphium/graphium_cpp/features.h
+++ b/graphium/graphium_cpp/features.h
@@ -1,6 +1,9 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This header file declares feature-related enums, functions, and structs,
+//!       some of which are defined in features.cpp and exported to Python.
+
 #pragma once
 
 #include <cmath>
diff --git a/graphium/graphium_cpp/float_features.cpp b/graphium/graphium_cpp/float_features.cpp
index a7e672a4..8b2b27d9 100644
--- a/graphium/graphium_cpp/float_features.cpp
+++ b/graphium/graphium_cpp/float_features.cpp
@@ -1,6 +1,9 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This file defines functions for float-valued atom and bond features,
+//!       declared in float_features.h and called from features.cpp
+
 #include "float_features.h"
 
 #include "features.h"
diff --git a/graphium/graphium_cpp/float_features.h b/graphium/graphium_cpp/float_features.h
index ef0c0cfd..9ec49d97 100644
--- a/graphium/graphium_cpp/float_features.h
+++ b/graphium/graphium_cpp/float_features.h
@@ -1,6 +1,9 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This header file declares functions for float-valued atom and bond features,
+//!       defined in float_features.cpp and called from features.cpp
+
 #pragma once
 
 #include "features.h"
diff --git a/graphium/graphium_cpp/graphium_cpp.cpp b/graphium/graphium_cpp/graphium_cpp.cpp
index a5bc7d2b..84909d08 100644
--- a/graphium/graphium_cpp/graphium_cpp.cpp
+++ b/graphium/graphium_cpp/graphium_cpp.cpp
@@ -1,6 +1,10 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This file specifies which functions are exported to Python,
+//!       as well as defining `parse_mol` and `get_canonical_atom_order`,
+//!       declared in features.h and called from features.cpp and labels.cpp
+
 #include "features.h"
 #include "labels.h"
 
diff --git a/graphium/graphium_cpp/graphormer.cpp b/graphium/graphium_cpp/graphormer.cpp
index 059d8512..a822c8e8 100644
--- a/graphium/graphium_cpp/graphormer.cpp
+++ b/graphium/graphium_cpp/graphormer.cpp
@@ -1,6 +1,9 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This file defines and instantiates the `compute_graphormer_distances` function,
+//!       declared in graphormer.h and called from features.cpp
+
 #include "graphormer.h"
 
 #include <algorithm>
diff --git a/graphium/graphium_cpp/graphormer.h b/graphium/graphium_cpp/graphormer.h
index 87b11064..0ff1acc3 100644
--- a/graphium/graphium_cpp/graphormer.h
+++ b/graphium/graphium_cpp/graphormer.h
@@ -1,6 +1,9 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This header file declares the `compute_graphormer_distances` function,
+//!       defined in graphormer.cpp and called from features.cpp
+
 #pragma once
 
 #include <stdint.h>
diff --git a/graphium/graphium_cpp/labels.cpp b/graphium/graphium_cpp/labels.cpp
index 5b6afd9b..9dff22e7 100644
--- a/graphium/graphium_cpp/labels.cpp
+++ b/graphium/graphium_cpp/labels.cpp
@@ -1,6 +1,9 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This file defines functions for preprocessing and looking up label data,
+//!       some of which are declared in labels.h for exporting to Python.
+
 #include "labels.h"
 
 #include "features.h"
diff --git a/graphium/graphium_cpp/labels.h b/graphium/graphium_cpp/labels.h
index ad8dcca2..d1434a45 100644
--- a/graphium/graphium_cpp/labels.h
+++ b/graphium/graphium_cpp/labels.h
@@ -1,6 +1,9 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This file declares functions for preprocessing and looking up label data,
+//!       for exporting to Python, defined in labels.cpp
+
 #pragma once
 
 #include <memory>
diff --git a/graphium/graphium_cpp/one_hot.cpp b/graphium/graphium_cpp/one_hot.cpp
index b372081b..16ad235e 100644
--- a/graphium/graphium_cpp/one_hot.cpp
+++ b/graphium/graphium_cpp/one_hot.cpp
@@ -1,6 +1,9 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This file defines functions for one-hot atom and bond features,
+//!       declared in one_hot.h and called from features.cpp
+
 #include "one_hot.h"
 #include "features.h"
 #include "float_features.h"
diff --git a/graphium/graphium_cpp/one_hot.h b/graphium/graphium_cpp/one_hot.h
index 8a75ab73..adc02333 100644
--- a/graphium/graphium_cpp/one_hot.h
+++ b/graphium/graphium_cpp/one_hot.h
@@ -1,6 +1,9 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This header file declares functions for one-hot atom and bond features,
+//!       defined in one_hot.cpp and called from features.cpp
+
 #pragma once
 
 #include "features.h"
diff --git a/graphium/graphium_cpp/random_walk.cpp b/graphium/graphium_cpp/random_walk.cpp
index ecdf44b5..6da82ed4 100644
--- a/graphium/graphium_cpp/random_walk.cpp
+++ b/graphium/graphium_cpp/random_walk.cpp
@@ -1,6 +1,9 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This file defines and instantiates the `compute_rwse` function,
+//!       declared in random_walk.h and called from features.cpp
+
 #include "random_walk.h"
 
 #include <assert.h>
diff --git a/graphium/graphium_cpp/random_walk.h b/graphium/graphium_cpp/random_walk.h
index 1a7da0e5..8f604a50 100644
--- a/graphium/graphium_cpp/random_walk.h
+++ b/graphium/graphium_cpp/random_walk.h
@@ -1,6 +1,9 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This header file declares the `compute_rwse` function,
+//!       defined in random_walk.cpp and called from features.cpp
+
 #pragma once
 
 #include <stdint.h>
diff --git a/graphium/graphium_cpp/spectral.cpp b/graphium/graphium_cpp/spectral.cpp
index bf6f19a0..60cc7ee0 100644
--- a/graphium/graphium_cpp/spectral.cpp
+++ b/graphium/graphium_cpp/spectral.cpp
@@ -1,6 +1,10 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This file defines and instantiates the `compute_laplacian_eigendecomp`
+//!       and `find_components` functions, declared in spectral.h
+//!       and called from features.cpp
+
 #include "spectral.h"
 
 #include <algorithm>
diff --git a/graphium/graphium_cpp/spectral.h b/graphium/graphium_cpp/spectral.h
index 5bcf209b..03628fd6 100644
--- a/graphium/graphium_cpp/spectral.h
+++ b/graphium/graphium_cpp/spectral.h
@@ -1,6 +1,10 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This header file declares the `compute_laplacian_eigendecomp`
+//!       and `find_components` functions, defined in spectral.cpp
+//!       and called from features.cpp
+
 #pragma once
 
 #include "features.h"