TopoTune: A Framework for Generalized Combinatorial Complex Neural Networks

Authors: Mathilde Papillon, Guillermo Bernardez, Claudio Battiloro, Nina Miolane
Primary area: learning on graphs and other geometries & topologies
Keywords: topological deep learning, graph neural network, graph expansion, combinatorial complex, cellular complex

Abstract:
Graph Neural Networks (GNNs) excel in learning from relational datasets, processing node and edge features in a way that preserves the symmetries of the graph domain. However, many complex systems---such as biological or social networks---involve multiway complex interactions that are more naturally represented by higher-order topological domains. The emerging field of Topological Deep Learning (TDL) aims to accommodate and leverage these higher-order structures. Combinatorial Complex Neural Networks (CCNNs), fairly general TDL models, have been shown to be more expressive and better performing than GNNs. However, differently from the graph deep learning ecosystem, TDL lacks a principled and standardized framework for easily defining new architectures, restricting its accessibility and applicability. To address this issue, we introduce Generalized CCNNs (GCCNs), a novel simple yet powerful family of TDL models that can be used to systematically transform any (graph) neural network into its TDL counterpart. We prove that GCCNs generalize and subsume CCNNs, while extensive experiments on a diverse class of GCCNs show that these architectures consistently match or outperform CCNNs, often with less model complexity. In an effort to accelerate and democratize TDL, we introduce TopoTune, a lightweight software for defining, building, and training GCCNs with unprecedented flexibility and ease.

Decision: reject
Reviewer scores: 6, 8, 6, 5

Reviews and discussion:
<thread>
creation date:
1730203396799

thread_type:
official_review

<thread_object>
creator: reviewer_kr8n

<content>
summary:
The authors tackle the challenge of systematically defining new Topological Deep Learning (TDL) architectures and to enlarge the accessibility of the latter to the broader community. The way they approach this endeavour is by (i) proposing a new class of TDL architectures that generalises previously proposed ones, and by (ii) implementing a software module that encapsulates architectural search over this class.

As for (i), the authors build upon the concepts of “strictly augmented Hasse Graphs” and “Per-rank neighborhoods”. The former ones are employed to model the structure of a combinatorial complex via an ensemble of augmented Hasse graphs, one for each neighbourhood. The latter ones prescribe defining a specific set of neighbourhoods for each rank. The authors propose GCCN as architectures which process ensembles of strictly augmented Hasse graphs with per-rank neighbourhoods with specific neural models and “synchronisation” components.

As for (ii), the module is called TopoTune and is a configuration-oriented component integrated with other TDL frameworks.

Experiments are conducted on graph datasets, lifted to either simplicial or cellular complexes. Results show that GCCNs can outperform standard architectures with a smaller number of parameters or lower computational cost.

strengths:
- The submission tackles an interesting research topic in a timely manner.
- The implemented TopoTune module can be helpful to practitioners and researchers outside of the specific field of TDL.

weaknesses:
- From the perspective of the framework generality, it is not clear how GCCNs would unlock new interesting operations or computational patterns.
    - Eq. 3 and 8 look particularly alike, and it is not evident what kind of advantage the latter brings. In particular, in Eq. 3, the message function $\psi$ can be specific to a particular neighbourhood (and rank), similarly to the neighbourhood message function $\omega$ in Eq. 8 — which, incidentally, is not rank specific.
    - Specific information about ranks and neighbourhoods could be specified by features akin to ”marks” over nodes and edges of an augmented Hasse graph, and a general enough neural architecture could then make use of these for neighbourhood and rank specific updates.
- Proposition 3 appears to be quite trivial given Proposition 1. What is it telling us in addition to that?
- It is not clear how the proposed contributions would help “democratising” TDL, as the authors claim. The proposed approach appears to significantly enlarge the hyper-parameter space by considering a plethora of possible architectural designs arising from the combination of neighbourhood and rank specific neural modules. Although TopoTune lowers the practical effort of searching over these spaces, these large parameter searches may still require large computational capabilities to be satisfactorily performed in a reasonable time frame.
- The value and/or interest of some experimental questions and emerging results is not clear.
    - “GCCNs outperform CCNNs”: It is not clear what the outperformance is due to when comparing to “standard” CCNNs, which could have, potentially, neighbourhood and rank-specific message functions. What is the take-home message for readers?
    - “GCCNs are smaller than CCNNs”: the authors do not explain why this is the case, and it is seemingly the first time this concept emerges in the manuscript
    - “GCCNs improve over existing CCNNs”: the results seem to be merely a matter of additional hyper-parameter search?
    - “Performance-cost tradeoff”: The authors highlight the reduced number of parameters of GCCN models, but they do not expand into how this actually translates into lower computational cost (e.g. because run-time experiments are not discussed in this section).
- Generally speaking, the manuscript would benefit from a clearer and more punctual presentation in regards to the motivations behind the proposed contribution and how these precisely address the research questions put forwards by the authors.

questions:
- Can the authors expand on whether CCNNs can capture GCCNs? Are there functions expressed by GCCNs that cannot be expressed by CCNNs? If the two classes are equivalent, can the authors discuss more in detail what is the effective advantage of considering their proposed GCCN class?
- Can the authors better explain what were the research questions addressed in their experimental section and how their results contribute to answer them?
- Can the authors better discuss how TopoTune goes beyond merely a hyper-parameter search tool?

Please also see weaknesses.
</content>
</thread_object>

</thread>
<thread>
creation date:
1730583605376

thread_type:
official_review

<thread_object>
creator: reviewer_iham

<content>
summary:
In this work, the authors propose a generalization of Combinatorial Complex Neural Networks (CCNNs) called GCCNs and an accompanying software library called TopoTune, to generalize works on CCNNs into one computational framework and streamline the training and tuning of TDL architectures. Both theoretical and empirical results indicate that the proposed framework is indeed a useful generalization of previous efforts in TDL.

strengths:
- The main strength of this work is that the authors are able to subsume TDL architectures under a single framework.
- The empirical results indicate to me that the framework matches existing works, thus validating the claim that the framework is indeed general.
- The framework allows the use of GNNs, which should bring the two fields closer together and have TDL research benefit from progress in GNNs.

weaknesses:
- L458: The authors state that “GCCNs outperform CCNNs”. Out of the 8 presented datasets, I can only find two instances (NCI1, ZINC) where GCCNs actually perform better than the best CCNN baseline (accounting for one standard deviation). I could be convinced that the benefit of TopoTune is that one must only sweep over the GNN sub-modules to obtain an (at least) on-par model. However, this would still require some effort to find the best sub-module; see question 3 for more on this.
- In L468 and Figure 5, the authors discuss performance vs. number of parameters. However, I don not find this comparison convincing as a smaller number of parameters may not necessarily be more cost-efficient. Instead, I would like to see a comparison in terms of runtime and memory usage of the different models.
- Since the authors argue their approach to be superior to works on higher-order GNNs, a comparison of GCCNs and higher-order GNNs would be very useful. For example, PPGN++ (https://arxiv.org/abs/1905.11136), a higher-order GNN, performs much more on par with the best GCCN on ZINC than most CCNN baselines presented in the paper.

questions:
- In the introduction you say “However, constrained by the pairwise nature of graphs, GNNs are limited in their ability to capture and model higher-order interactions […]”. I would expect that higher-order GNNs (https://arxiv.org/abs/1905.11136, https://arxiv.org/abs/1810.02244, https://arxiv.org/abs/1905.11136) are able to capture higher-order interactions. Could you elaborate on how TDL differs from higher-order GNNs?
- Related to the first question, in L88-L93 you mention the work of Jogl et al. (https://openreview.net/forum?id=HKUxAE-J6lq) on Cell Encodings, which is equivalent to using the standard Weisfeiler-Leman test on a transformed graph, but your argument for the shortcomings of this approach is not clear to me. In particular, you state that “However, although these architectures over the resulting graph-expanded representations are as expressive as their TDL counterparts […] the former are neither formally equivalent to nor a generalization of the latter”. What is “the former”? What is “the latter”? Assuming the former are Cell Encodings and the latter topological GNNs, why is it important that they are formally equivalent or one being a generalization of the other? Are they different in their runtime or memory requirements? Do we expect better learning behavior from TDL methods?
- As outlined in the weaknesses, in Table 1, only on two datasets GCCNs outperform the best CCNN from TopoBenchmarkX. Can you further elaborate on the benefits of TopoTune in this context?
- Related to the third question, can the authors provide an overview over the runtime and memory complexity of the compared CCNNs, as well as GCCNs, possibly in relation to the complexity the underlying GNN submodules?
- Am I correctly assuming that the ZINC dataset used in this work is the full ZINC dataset with 250K graphs, rather than the ZINC (12K) version frequently benchmarked in graph learning?
</content>
</thread_object>

</thread>
<thread>
creation date:
1730663112460

thread_type:
official_review

<thread_object>
creator: reviewer_rjiq

<content>
summary:
The authors propose a general topological deep learning (TDL) architecture called Generalized Combinatorial Complex Network (GCCN). It aims to unify prior work on TDL under a common mathematical framework.
Additionally, the authors provide the TopoTune library, a reusable software implementation of the proposed GCCN method.
The experiments show that the flexibility of the GCCN framework allows it to match or outperform previously proposed TDL methods while, oftentimes, requiring fewer model parameters to do so.

strengths:
First, the proposed GCCN architecture (while fairly straight-forward) provides a useful framework for describing a large variety of TDL methods and it enlarges the design space for such methods.
The experiments illustrate how this simplifies the optimization of TDL models and improving upon the state-of-the-art.
Additionally, the authors show that GCCN can match or even outperform previously proposed approaches while requiring fewer parameters to do so.

Second, the provided TopoTune implementation of GCCN integrates with existing GNN and TDL libraries.
This simplifies the exploration of novel TDL architectures and, as stated by the authors, could help accelerate research on TDL.
However, since I am not deeply familiar with the current literature on TDL and open problems, I can not confidently assess the relevance of this contribution.

Last, I want to highlight the presentation. The paper is well structured and written. The figures are of high quality and helpful.

weaknesses:
In Section 4 the authors show a number of theoretical properties of their proposed GCCN framework.
While certainly desirable, the value of those properties is limited. 
As stated by the authors themselves in the proofs in the supplement, those properties are, for the most part, fairly straight-forward.
As far as I can tell, the GCCN framework is an intuitive generalization of prior work which only provides relatively small theoretical insights.
The overall value of the contribution therefore seems to depend on the relevance of the previously described strengths of the paper, in particular, on the relevance of the provided TopoTune implementation.
However, as mentioned, I cannot fully assess this aspect.
Thus, one potential general concern might be the overall relevance of the paper.

Apart from this point I have only minor suggestions for improvement:
1. I would have found a (brief) explanation of the evaluated types of combinatorial complexes (cellular vs simplicial) to be helpful.
2. There seem to be two small errors in the formal definitions in Section 2:
	- p. 3 (127): At $\mathcal{P}(S) \setminus \{\emptyset\}$ it should probably read $\mathcal{V}$ instead of $S$.
	- p. 3, eq. 2 (146): $\mathrm{rk}(\tau)$ after $\exists\ \delta$ should be probably $\mathrm{rk}(\delta)$.

questions:
1. In Figure 5, it did not become entirely clear to me why the parameter size is reduced by changing the neighborhoods. I would expect that the total number of parameters of the GNN modules are independent of the specific types of neighborhood used. However, as shown in Figure 5 this does not appear to be the case. Can you elaborate on what exactly you mean by parameter size and how it relates the the choice of neighborhoods?
2. It is not clear to me how exactly the GCCN models are parameterized in the different experiments. In particular, which intra- and inter-neighborhood aggregators were used for the different experiments?
3. In the conclusion, you state that you hope that TopoTune might help "bridge the gap with other machine learning fields". Apart from the connection GNNs (and possibly Transformer models), are there any specific fields you envision that might profit from such a connection?
</content>
</thread_object>

</thread>
<thread>
creation date:
1731005597215

thread_type:
official_review

<thread_object>
creator: reviewer_txxe

<content>
summary:
The paper focuses on the topological deep learning (TDL) models in particular CCNNs and proposes a new powerful graph-based methodology for new TDL architectures, named GCCNs. The paper proves that GCCNs generalize and subsume CCNNs. The paper conducts extensive experiments and shows that the GCCN architectures achieve comparable performance with CCNNs. An efficient toolkit, TopoTune, is also introduced to accelerate the development of TDL models.

strengths:
1. The paper proposes a new method to generalize any neural network to TDL architectures. 
2. The proposed GCCNs formally generalize CCNNs and have the same expressiveness as CCNNs. 
3. A new toolkit, TopoTune, has been developed to make it easy to design and implement GCCNs.

weaknesses:
1. For node-level tasks, the paper only considers three very small datasets, which might limit the application of the method. 
2. The complexity analysis of the method is missing and the paper does not report any training time in the experiment. 
3. The experiment of "performance versus size" is not well analyzed especially for the graph-level datasets (i.e., PROTEINS, ZINC).

questions:
1. Could the authors use larger node-level datasets for experiments?
2. What is the time complexity of the proposed GCCNs compared with CCNNs?
3. The GNN models perform very different results in Figure 5. More analysis is needed.
</content>
</thread_object>

</thread>
<thread>
creation date:
1732064820024

thread_type:
official_comment

<thread_object>
creator: authors

<content>
title:
Response to all reviewers

comment:
We thank the reviewers for their time and thoughtful comments. Reviewers found our work to be a meaningful and timely contribution to the field of Topological Deep Learning (TDL), which we find encouraging. Specifically, reviewers appreciated the generalization of prior methods into a unified framework, the practical utility of our TopoTune toolkit, and the extensive experiments showing competitive performance over previous TDL methods. 

All reviewers identified similar areas for improvement, particularly regarding runtimes and complexity, as well as better clarifying and contextualizing our contribution. Here, we provide answers to these major comments shared by reviewers. We additionally upload the pdf of our revised paper and Appendix where we have directly addressed all comments (in blue in the text). A response to each individual reviewer’s comments is provided in the thread of the associated review. 

**1. Complexity and training times**
We agree with reviewers TxXe and iHAm that complexity and training times are important features of any deep learning model. We thank both reviewers for catching this, as we believe that these additions strengthen our argument.

- **A. Time complexity:** We now provide a time complexity analysis in Appendix C (referred to in main text at lines 475-478). This analysis shows that GCCNs achieve a compromise between time complexities of standard GNNs and of CCNNs. This is specifically due to GCCNs’ accommodation of lightweight per-rank neighborhood structures.

- **B. Runtimes:** In our revised manuscript, we now report both model sizes and training times (Appendix G) on all experiments presented in Section 4, and briefly discuss them in Section 6.2 (paragraph GCCNs are smaller than CCNNs). We find that for smaller datasets (ex: MUTAG, Cora, Citeseer), GCCNs already train comparably or faster than CCNNs. For larger datasets however (ex: ZINC, PubMed) GCCNs train slower than CCNNs, but this is only due to an artifact of our implementation, which performs the on-the-fly graph expansion process before each forward pass of the model. We will move this expansion process into the preprocessing step, computing it only once and significantly speeding up the forward pass (see time complexity analysis).

**2. Clarifying specific advantages of GCCNs**

- **A. Analysis of performance versus size:** Reviewers TxXe and iHAm proposed to clarify the analysis of performance versus size provided in Figure 5. We edited the text to better contextualize this empirical observation. We also point to Fig. 8 in Appendix H which provides the same plots for all datasets. We respond directly to reviewers’ questions in the individual replies.

- **B. Contextualizing the contribution:** Reviewers rJiq and kr8N asked for better contextualization of the research questions addressed by our work, and its usefulness in the context of TDL. We now clearly specify in our stated contributions the open problems of TDL that we address (see next reply), leveraging a recent position paper written by many of the field’s leaders. We also better describe current gaps in the field, and how our work builds upon previous GNN simulation works by respecting topological symmetry. We emphasize this contribution of respecting conserving topological symmetry in responding to Reviewer iHAm about previous works in higher-order GNNs. We also emphasize how TopoTune goes beyond a hyperparameter search tool by unlocking a new class of models (ex: per-rank neighborhoods, message functions from the GNN world) that we empirically validate to be helpful without an extensive training hyperparameter search. Specifically, hyperparameters like learning rate, batch size, embedded dimensions, readout function, and more are kept largely fixed. This is now specified at lines 420-423. (Continues in the next comment)
</content>
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</thread>


Metareview:
metareview:
This paper proposes a new framework for topological deep learning that addresses several open problems in a recent position paper.
All reviewers agree this is a very valuable contribution, and the paper is well-structured and well-written. 
However, during the discussion period, one of the reviewers pointed out some technical issues with definitions and derivations. These technical issues were addressed by the authors but required significant changes to the manuscript. Any substantial revision should be resubmitted for a fresh assessment by the reviewers, as it’s unlikely that most of them had time to review the new material.
This is why, after a conversation with the senior area chair, despite the good scores, I recommend rejecting it so a new set of reviewers can assess the paper in its current form.