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Zhiguo Fu

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13 papers
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13

AAAI Conference 2026 Conference Paper

Beyond Sharpness: The Role of Nonuniformity in Generalization

  • Yingcong Zhou
  • Pingfan Wu
  • Li Wang
  • Zhiguo Fu
  • Fengqin Yang

Sharpness-aware minimization (SAM) is widely recognized for enhancing the generalization performance of deep neural networks. However, recent works have challenged the statement that flatness implies generalization, demonstrating that it is insufficient as the indicator of generalization. In this paper, we reveal an insightful phenomenon: among minima of similar sharpness, stochastic optimization algorithms tend to prefer those with lower nonuniformity. We define nonuniformity by both the magnitude and structure of the gradient noise, and show that it fundamentally differs from sharpness and plays a critical role in generalization. Specifically, we first theoretically prove that the expected generalization gap of models trained via stochastic optimization algorithm is positively correlated with nonuniformity (the magnitude of the gradient noise). Empirically, we show that nonuniformity exhibits a stronger correlation with generalization than sharpness, especially in Transformer models. Furthermore, we demonstrate that the nonuniformity (the structure of the gradient noise) more effectively guides the algorithm towards sparser solutions and exhibits better generalization performance than sharpness-based methods in the high-dimensional sparse regression problem. Finally, extensive experiments on various datasets and models confirm the advantages of nonuniformity for generalization: (1) optimization guided by nonuniformity achieves better generalization compared to those achieved through flatness (including standard training, transfer learning, hyperparameter sensitivity and robustness to label noise); (2) model architecture (such as depth and width) is closely related to nonuniformity.

IJCAI Conference 2025 Conference Paper

KGCL: Knowledge-Enhanced Graph Contrastive Learning for Retrosynthesis Prediction Based on Molecular Graph Editing

  • Fengqin Yang
  • Dekui Zhao
  • Haoxuan Qiu
  • Yifei Li
  • Zhiguo Fu

Retrosynthesis, which predicts the reactants of a given target molecule, is an essential task for drug discovery. Retrosynthesis prediction based on molecular graph editing has garnered widespread attention due to excellent interpretability. Existing methods fail to effectively incorporate the chemical knowledge when learning molecular representations. To address this issue, we propose a Knowledge-enhanced Graph Contrastive Learning model (KGCL), which retrieve functional group embeddings from a chemical knowledge graph and integrate them into the atomic embeddings of the product molecule using an attention mechanism. Furthermore, we introduce a graph contrastive learning strategy that generates augmented samples using graph edits to improve the molecular graph encoder. Our proposed method outperforms the strong baseline method Graph2Edits by 1. 6% and 3. 2% in terms of the top-1 accuracy and top-1 round-trip accuracy on the USPTO-50K dataset, respectively, and also achieves a new state-of-the-art performance among semi-template-based methods on the USPTO-FULL dataset.

TCS Journal 2024 Journal Article

A complexity trichotomy for k-regular asymmetric spin systems with complex edge functions

  • Peng Yang
  • Yuan Huang
  • Zhiguo Fu

We prove a complexity trichotomy theorem for a class of partition functions over k-regular graphs, where the signature is complex valued and not necessarily symmetric. In details, we establish explicit criteria, according to which the partition functions of all such systems are classified into three classes: For every parameter setting in C for the spin system, the partition function is either (1) computable in polynomial time for every graph, or (2) #P-hard for general graphs but computable in polynomial time for planar graphs, or (3) #P-hard even for planar graphs.

TCS Journal 2024 Journal Article

The computational complexity of Holant problems on 3-regular graphs

  • Peng Yang
  • Yuan Huang
  • Zhiguo Fu

Holant problem is a framework to study counting problems, which is expressive enough to contain Counting Graph Homomorphisms (#GH) and Counting Constraint Satisfaction Problems (#CSP) as special cases. In the present paper, we classify the computational complexity of Holant problems on 3-regular graphs, where the signature is complex valued and not necessarily symmetric. In details, we prove that Holant problem on 3-regular graphs is #P-hard except for the signature is not genuinely entangled, A -transformable, P -transformable or vanishing, in which cases the problem is tractable.

I&C Journal 2023 Journal Article

Complexity classification of the eight-vertex model

  • Jin-Yi Cai
  • Zhiguo Fu

We prove a complexity dichotomy theorem for the eight-vertex model. For every setting of the parameters of the model, we prove that computing the partition function is either solvable in polynomial time or #P-hard. The dichotomy criterion is explicit. For tractability, we find some new classes of problems computable in polynomial time. For #P-hardness, we employ Möbius transformations to prove the success of interpolations.

AAAI Conference 2023 Conference Paper

The Implicit Regularization of Momentum Gradient Descent in Overparametrized Models

  • Li Wang
  • Zhiguo Fu
  • Yingcong Zhou
  • Zili Yan

The study of the implicit regularization induced by gradient-based optimization in deep learning is a long-standing pursuit. In the present paper, we characterize the implicit regularization of momentum gradient descent (MGD) in the continuous-time view, so-called momentum gradient flow (MGF). We show that the components of weight vector are learned for a deep linear neural networks at different evolution rates, and this evolution gap increases with the depth. Firstly, we show that if the depth equals one, the evolution gap between the weight vector components is linear, which is consistent with the performance of ridge. In particular, we establish a tight coupling between MGF and ridge for the least squares regression. In detail, we show that when the regularization parameter of ridge is inversely proportional to the square of the time parameter of MGF, the risk of MGF is no more than 1.54 times that of ridge, and their relative Bayesian risks are almost indistinguishable. Secondly, if the model becomes deeper, i.e. the depth is greater than or equal to 2, the evolution gap becomes more significant, which implies an implicit bias towards sparse solutions. The numerical experiments strongly support our theoretical results.

SODA Conference 2021 Conference Paper

New Planar P-time Computable Six-Vertex Models and a Complete Complexity Classification

  • Jin-Yi Cai
  • Zhiguo Fu
  • Shuai Shao 0001

We discover new P-time computable six-vertex models on planar graphs beyond Kasteleyn's algorithm for counting planar perfect matchings. ∗ We further prove that there are no more: Together, they exhaust all P-time computable six-vertex models on planar graphs, assuming #P is not P. This leads to the following exact complexity classification: For every parameter setting in ℂ for the six-vertex model, the partition function is either (1) computable in P-time for every graph, or (2) #P-hard for general graphs but computable in P-time for planar graphs, or (3) #P-hard even for planar graphs. The classification has an explicit criterion. The new P-time cases in (2) provably cannot be subsumed by Kasteleyn's algorithm. They are obtained by a non-local connection to #CSP, defined in terms of a “loop space”. This is the first substantive advance toward a planar Holant classification with not necessarily symmetric constraints. We introduce Möbius transformation on ℂ as a powerful new tool in hardness proofs for counting problems.

I&C Journal 2020 Journal Article

Beyond #CSP: A dichotomy for counting weighted Eulerian orientations with ARS

  • Jin-Yi Cai
  • Zhiguo Fu
  • Shuai Shao

We define and explore a notion of unique prime factorization for constraint functions, and use this as a new tool to prove a complexity classification for counting weighted Eulerian orientation problems with arrow reversal symmetry (ars). We prove that all such problems are either polynomial-time computable or #P-hard. We show that the class of weighted Eulerian orientation problems subsumes all weighted counting constraint satisfaction problems (#CSP) on Boolean variables. More significantly, we establish a novel connection between #CSP and counting weighted Eulerian orientation problems that is global in nature. This connection is based on a structural determination of all half-weighted affine linear subspaces over Z 2, which is proved using Möbius inversion.

I&C Journal 2019 Journal Article

On blockwise symmetric matchgate signatures and higher domain #CSP

  • Zhiguo Fu
  • Fengqin Yang
  • Minghao Yin

For any n ≥ 3 and q ≥ 3, we prove that the Equality function ( = n ) on n variables over a domain of size q cannot be realized by matchgates under holographic transformations. This is a consequence of our theorem on the structure of blockwise symmetric matchgate signatures. This has the implication that the standard holographic algorithms based on matchgates, a methodology known to be universal for #CSP over the Boolean domain, cannot produce P-time algorithms for planar #CSP over any higher domain q ≥ 3.

I&C Journal 2018 Journal Article

Complexity classification of the six-vertex model

  • Jin-Yi Cai
  • Zhiguo Fu
  • Mingji Xia

We prove a complexity dichotomy theorem for the six-vertex model. For every setting of the parameters of the model, we prove that computing the partition function is either solvable in polynomial time or #P-hard. The dichotomy criterion is explicit.

STOC Conference 2017 Conference Paper

Holographic algorithm with matchgates is universal for planar #CSP over boolean domain

  • Jin-Yi Cai
  • Zhiguo Fu

We prove a complexity classification theorem that classifies all counting constraint satisfaction problems (#CSP) over Boolean variables into exactly three classes: (1) Polynomial-time solvable; (2) #P-hard for general instances, but solvable in polynomial-time over planar structures; and (3) #P-hard over planar structures. The classification applies to all finite sets of complex-valued, not necessarily symmetric, constraint functions on Boolean variables. It is shown that Valiant's holographic algorithm with matchgates is universal strategy for all problems in class (2).

FOCS Conference 2015 Conference Paper

A Holant Dichotomy: Is the FKT Algorithm Universal?

  • Jin-Yi Cai
  • Zhiguo Fu
  • Heng Guo 0001
  • Tyson Williams

We prove a complexity dichotomy for complex-weighted Holant problems with an arbitrary set of symmetric constraint functions on Boolean variables. In the study of counting complexity, such as #CSP, there are problems which are #P-hard over general graphs but P-time solvable over planar graphs. A recurring theme has been that a holographic reduction [36] to FKT precisely captures these problems. This dichotomy answers the question: Is this a universal strategy? Surprisingly, we discover new planar tractable problems in the Holant framework (which generalizes #CSP) that are not expressible by a holographic reduction to FKT. In particular, the putative form of a dichotomy for planar Holant problems is false. Nevertheless, we prove a dichotomy for #CSP 2, a variant of #CSP where every variable appears even times, that the presumed universality holds for #CSP 2. This becomes an important tool in the proof of the full dichotomy, which refutes this universality in general. The full dichotomy says that the new P-time algorithms and the strategy of holographic reductions to FKT together are universal for these locally defined counting problems. As a special case of our new planar tractable problems, counting perfect matchings (#PM) over k-uniform hypergraphs is P-time computable when the incidence graph is planar and k ≥ 5. The same problem is #P-hard when k = 3 or k = 4, also a consequence of the dichotomy. More generally, over hypergraphs with specified hyperedge sizes and the same planarity assumption, #PM is P-time computable if the greatest common divisor (gcd) of all hyperedge sizes is at least 5.

I&C Journal 2014 Journal Article

A collapse theorem for holographic algorithms with matchgates on domain size at most 4

  • Jin-Yi Cai
  • Zhiguo Fu

Holographic algorithms with matchgates are a novel approach to design polynomial time computation. They use Kasteleyn's algorithm for perfect matchings, and more importantly a holographic reduction. The two fundamental parameters of a holographic reduction are the domain size k of the underlying problem and the basis size ℓ. A holographic reduction transforms the computation to matchgates by a linear transformation that maps to (a tensor product space of) a linear space of dimension 2 ℓ. We prove a sharp basis collapse theorem, which shows that for domain size 3 and 4, all non-trivial holographic reductions can be expressed with a basis of size 1 or 2, respectively. The main proof techniques are Matchgate Identities and a Group Property of matchgate signatures.

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