doc: add theory section to DPA-2 documentation#5263
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iProzd merged 6 commits intodeepmodeling:masterfrom Feb 25, 2026
Merged
doc: add theory section to DPA-2 documentation#5263iProzd merged 6 commits intodeepmodeling:masterfrom
iProzd merged 6 commits intodeepmodeling:masterfrom
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📝 WalkthroughWalkthroughAdded and expanded the DPA-2 documentation ( Changes
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Some comments are outside the diff and can’t be posted inline due to platform limitations.
⚠️ Outside diff range comments (1)
doc/model/dpa2.md (1)
57-57:⚠️ Potential issue | 🟡 MinorFix typo in section title (“Limiations” → “Limitations”).
Small documentation quality issue that also impacts searchability.
✍️ Proposed fix
-## Limiations of the JAX backend with LAMMPS {{ jax_icon }} +## Limitations of the JAX backend with LAMMPS {{ jax_icon }}🤖 Prompt for AI Agents
Verify each finding against the current code and only fix it if needed. In `@doc/model/dpa2.md` at line 57, Fix the typo in the section header string "Limiations of the JAX backend with LAMMPS" by changing it to "Limitations of the JAX backend with LAMMPS" so the title is spelled correctly and searchability is preserved; update the header text exactly where that markdown heading appears (the line containing "Limiations of the JAX backend with LAMMPS") to the corrected spelling.
🤖 Prompt for all review comments with AI agents
Verify each finding against the current code and only fix it if needed.
Outside diff comments:
In `@doc/model/dpa2.md`:
- Line 57: Fix the typo in the section header string "Limiations of the JAX
backend with LAMMPS" by changing it to "Limitations of the JAX backend with
LAMMPS" so the title is spelled correctly and searchability is preserved; update
the header text exactly where that markdown heading appears (the line containing
"Limiations of the JAX backend with LAMMPS") to the corrected spelling.
Authored by OpenClaw (model: gpt-5.3-codex)
for more information, see https://pre-commit.ci
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Actionable comments posted: 1
🧹 Nitpick comments (1)
doc/model/dpa2.md (1)
34-36: Consider hyphenating “Message-passing” in the heading.Minor grammar/style tweak for consistency with technical writing norms.
🤖 Prompt for AI Agents
Verify each finding against the current code and only fix it if needed. In `@doc/model/dpa2.md` around lines 34 - 36, Change the heading "Message passing intuition" to use a hyphen: "Message-passing intuition" so it follows technical-writing conventions; update the heading text in the doc where the heading string appears (search for the exact heading "Message passing intuition") and replace it with "Message-passing intuition".
🤖 Prompt for all review comments with AI agents
Verify each finding against the current code and only fix it if needed.
Inline comments:
In `@doc/model/dpa2.md`:
- Around line 17-21: The LaTeX macros for alpha/beta are corrupted in the doc
(seen in symbols like f_�lpha, g_{�lpha�eta}, h_{�lpha�eta}); locate occurrences
of these symbols (e.g., the definitions/mentions of f_alpha, g_{alpha beta},
h_{alpha beta}) and replace the control-character sequences with proper escapes
\"\\alpha\" and \"\\beta\" (e.g., f_\alpha, g_{\alpha\beta}, h_{\alpha\beta});
apply the same replacements throughout the new section (including the other
occurrences noted around lines 38-40) so all math renders correctly.
---
Nitpick comments:
In `@doc/model/dpa2.md`:
- Around line 34-36: Change the heading "Message passing intuition" to use a
hyphen: "Message-passing intuition" so it follows technical-writing conventions;
update the heading text in the doc where the heading string appears (search for
the exact heading "Message passing intuition") and replace it with
"Message-passing intuition".
Authored by OpenClaw (model: gpt-5.3-codex)
for more information, see https://pre-commit.ci
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🧹 Nitpick comments (1)
doc/model/dpa2.md (1)
15-21: Avoid the dangling sentence fragment after the channel list.Line 21 reads like a continuation of the bullets; consider folding it into the preceding sentence for clarity.
✏️ Proposed tweak
-At a high level, DPA-2 builds local representations with three coupled channels (paper notation): +At a high level, DPA-2 builds local representations with three coupled channels (paper notation) for neighbors $\beta\in\mathcal{N}(\alpha)$ within cutoffs: @@ -for neighbors $\beta\in\mathcal{N}(\alpha)$ within cutoffs.🤖 Prompt for AI Agents
Verify each finding against the current code and only fix it if needed. In `@doc/model/dpa2.md` around lines 15 - 21, The trailing fragment "for neighbors β∈𝒩(α) within cutoffs." should be folded into the preceding sentence describing the three channels to avoid a dangling fragment; update the sentence containing the list of channels (mentions of f_α, g_{αβ}, h_{αβ}) so it reads as a single complete sentence that clarifies these channels are defined for neighbors β∈𝒩(α) within cutoffs (e.g., append the fragment to the end of the sentence introducing the three channels).
🤖 Prompt for all review comments with AI agents
Verify each finding against the current code and only fix it if needed.
Nitpick comments:
In `@doc/model/dpa2.md`:
- Around line 15-21: The trailing fragment "for neighbors β∈𝒩(α) within
cutoffs." should be folded into the preceding sentence describing the three
channels to avoid a dangling fragment; update the sentence containing the list
of channels (mentions of f_α, g_{αβ}, h_{αβ}) so it reads as a single complete
sentence that clarifies these channels are defined for neighbors β∈𝒩(α) within
cutoffs (e.g., append the fragment to the end of the sentence introducing the
three channels).
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Actionable comments posted: 1
🤖 Prompt for all review comments with AI agents
Verify each finding against the current code and only fix it if needed.
Inline comments:
In `@doc/model/dpa2.md`:
- Around line 29-40: The doc is inconsistent: the repformer description mentions
updating channels f and g but the equation shows updates to h via MP; update the
text so both match. Either change the stage summary to state that repformer
updates f, g, and h (e.g., "updates f, g and per-atom representations h via
message passing") or modify the equation/context to show that h is derived from
f/g (e.g., define h as the combined per-atom representation and write MP in
terms of f/g). Reference the repformer name and symbols f, g, h and the MP
operator so the description and equation are aligned.
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## master #5263 +/- ##
=======================================
Coverage 82.00% 82.00%
=======================================
Files 750 750
Lines 75082 75080 -2
Branches 3615 3615
=======================================
+ Hits 61571 61572 +1
+ Misses 12347 12346 -1
+ Partials 1164 1162 -2 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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Authored by OpenClaw (model: gpt-5.3-codex)
wanghan-iapcm
approved these changes
Feb 25, 2026
iProzd
approved these changes
Feb 25, 2026
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doc/model/dpa2.mdAuthored by OpenClaw (model: gpt-5.3-codex)
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