Unraveling the Gradient Descent Dynamics of Transformers

While the Transformer architecture has achieved remarkable success across various domains, a thorough theoretical foundation explaining its optimization dynamics is yet to be fully developed. In this study, we aim to bridge this understanding gap by answering the following two core questions: (1) Which types of Transformer architectures allow Gradient Descent (GD) to achieve guaranteed convergence? and (2) Under what initial conditions and architectural specifics does the Transformer achieve rapid convergence during training? By analyzing the loss landscape of a single Transformer layer using Softmax and Gaussian attention kernels, our work provides concrete answers to these questions. Our findings demonstrate that, with appropriate weight initialization, GD can train a Transformer model (with either kernel type) to achieve a global optimal solution, especially when the input embedding dimension is large. Nonetheless, certain scenarios highlight potential pitfalls: training a Transformer using the Softmax attention kernel may sometimes lead to suboptimal local solutions. In contrast, the Gaussian attention kernel exhibits a much favorable behavior. Our empirical study further validate the theoretical findings.

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Peer review

Reviewer ynwg5/10 · confidence 3/52024-07-11

Summary

This paper proves that with appropriate initialization GD can train a Transformer model with either Softmax or Gaussian kernel to achieve a global optimal solution. Besides, this paper highlights the Gaussian attention kernel exhibits much favorable behavior than Softmax in certain scenarios.

Strengths

1. This paper gives a theoretical analysis of training dynamics of Transformers, and provides conditions to guarantee global convergence. 2. The comparison between Gaussian and Softmax kernels is interesting.

Weaknesses

1. It is unclear what new insights could be gained from the global convergence result Theorem 2, given that Wu et al [2024] already have one. The weight $W^O$ is trainable in Wu et al [2024], which is in line with practice, but $W^O$ is fixed in the present paper. 2. The comparison between the Gaussian and Softmax kernels only updates $W^Q$.

Questions

1. The conditions in Theorem 2 is different from those in Wu et al [2024]. How do these conditions compare with each other? Which one is weaker? What new insights can we obtain? 2. The authors emphasize that one important feature of the present work is that they delve in the roles of individual variables. Why is this important? Can the results obtained with one variable trainable and others fixed explain their roles when they are simultaneously updated? 3. On line 286, is it implicitly assumed that the global optimum should have zero loss? Why must this be true? 4. Lines 376-377 claim that the results in this paper explain why transformers perform exceptionally well. Can you clarify the explanation? How does it follow from the results of the paper? 5. There are several sentences like "only updating $W^V$ already leads to global convergence". Are they suggesting that it is easier to optimize more variables? How should we understand these sentences?

Rating

5

Confidence

3

Soundness

3

Presentation

3

Contribution

2

Limitations

Not quite. See the weakness section.

Reviewer mp2C6/10 · confidence 2/52024-07-12

Summary

The authors establish different convergence theorems on the training of a single layer transformer with different trainable weight matrices and kernel functions. They prove that, under certain conditions, a one-layer Transformer with a Gaussian kernel converges faster than one with a Softmax kernel. Finally, they conduct empirical experiments to show the effectiveness of Gaussian kernel compared with Softmax kernel, validating their theory.

Strengths

The paper is overall clearly written. The authors delve into the role of different weight matrices in Transformer optimization and establish different convergence theorems with regard to different trainable weight matrices. This aspect is novel. Their theory also suggests that Gaussian kernel may be more effective than the widely used softmax kernel, which if validated in larger models, can have a great impact on the field.

Weaknesses

Minor points: 1. It may be beneficial to include insights in the main text about the critical steps in the proof that result in the different convergence rates of the Gaussian and Softmax kernels in Theorem 3. Major points: 1. The experimental results in Figure 2 suggest that the Transformer with a Gaussian kernel converges faster. However, the difference in convergence seems more like a difference in the constant factor rather than a difference in the convergence rate.

Questions

1. The authors construct a compelling example to illustrate the failure of a Transformer with a Gaussian kernel, but it requires a specific initialization form. To achieve a similar convergence rate for the Softmax kernel, how many additional conditions are required? 2. I don’t fully understand why optimizing the query matrix alone leads to similar dynamics as when optimizing both the query and the key matrix. Could you clarify this?

Rating

6

Confidence

2

Soundness

3

Presentation

3

Contribution

3

Limitations

The author has discussed some of the limitations in the paper. Specifically, the authors explain why they choose to study a simple one-layer transformer with regression loss while in practice, transformer models are usually trained with cross-entropy loss and with multiple layers.

Reviewer cxoC6/10 · confidence 3/52024-07-13

Summary

This paper analyzes the convergence behavior of Transformer models with different attention mechanisms, specifically comparing Softmax and Gaussian kernel attention. The authors provide theoretical results on the conditions for global convergence and empirically demonstrate differences in optimization landscapes between the two attention types. The work aims to provide insights into why Transformers perform well and the potential advantages/disadvantages of Softmax attention.

Strengths

- The analysis of Gaussian kernel attention is insightful and novel. The authors show theoretically and empirically that Gaussian attention can lead to better convergence properties compared to Softmax attention. This provides valuable understanding of alternative attention mechanisms. - The paper addresses an important question about the optimization dynamics of Transformers, which is crucial given their widespread use. The motivation to understand why Transformers work well and potential limitations of - Softmax attention is timely and relevant. - The theoretical analysis is reasonably thorough, with the authors deriving conditions for global convergence for both Softmax and Gaussian attention under different update scenarios (Theorems 1-3). This helps formalize the intuitions about attention behavior.

Weaknesses

- The empirical evaluation is limited and doesn't fully validate the theoretical claims in practical settings. The experiments use simplified Transformer models on relatively small datasets (IMDB and Pathfinder). It would be more convincing to see results on larger, more complex Transformer architectures and standard NLP benchmarks. - The paper's contribution relative to prior work is not clearly articulated. While the authors cite some related papers, they don't adequately explain how their results extend or differ from existing analyses of Transformer convergence, e.g., [1]. - The practical implications of the theoretical results are not sufficiently discussed. It's unclear how the insights about Gaussian attention could be applied to improve real-world Transformer models or training. [1] Y. Huang, Y. Cheng, and Y. Liang. In-context convergence of transformers. arXiv preprint arXiv:2310.05249, 2023.

Questions

See weakness above.

Rating

6

Confidence

3

Soundness

3

Presentation

1

Contribution

2

Limitations

The authors acknowledge some limitations in Section 6, noting that they require strong initialization and a large embedding size to obtain global convergence guarantees. They also mention the gap between their analysis and real-world scenarios. However, a more thorough discussion of limitations would strengthen the paper.

Reviewer ynwg2024-08-08

Thanks for the response. The response claims global convergence on the one hand, and initialization in a locally near convex region. How do you reconcile these two claims?

Authorsrebuttal2024-08-09

Response to Reviewer ynwg's question

First, let us clarify that global convergence in our theorems means **convergence to global optimal solution**. The definition is also used in other paper that analyzes the optimization of networks, e.g,[1]. And this definition is different from the traditional definition of "global convergence", which means that an algorithm converges (to certain solution) regardless of initialization. To avoid confusion, we will correct it to "convergence to global optimal solution" in our revised version. Second, with the clarification above, we need to clarify that the condtion of initialization in near-convex condition **does not conflict** with our analysis of achieving global optimal solution in Theorem 1,2 and 3. Instead, it is an **essential condition** for deriving the result in our paper. This type of claim (local initialization to achieve global optimal solution) has been common [1,2,3], though in some works it is not pointed out directly. [1] Nguyen, Quynh N., and Marco Mondelli. "Global convergence of deep networks with one wide layer followed by pyramidal topology." Advances in Neural Information Processing Systems 33 (2020): 11961-11972. [2] Wu, Yongtao, et al. "On the convergence of encoder-only shallow transformers." Advances in Neural Information Processing Systems 36 (2024). [3] Song, Bingqing, et al. "Fedavg converges to zero training loss linearly for overparameterized multi-layer neural networks." International Conference on Machine Learning. PMLR, 2023.

Reviewer ynwg2024-08-10

Thanks for the clarification. I'll keep my score.

Reviewer mp2C2024-08-09

I thank the authors for the response! The authors have clarified the new insights and novel contributions compared with previous works. As a result, I am raising my score to 6.

Reviewer cxoC2024-08-10

Thank you. Raise score from 5 to 6. More questions.

Thank you for your rebuttal. It fixed some of my concerns and I raised my score from 5 to 6. On the other hand, I have some other further questions. - In Remark 1, it seems that the only assumption for data and initialization is that $B_0$ is full rank. Then, by over-parameterization, i.e., $D = \Theta (N n)$, the loss landscape is nearly convex around initialization. This sounds very similar to NTK or a lazy learning regime. I wonder whether there are any feature learning or rich learning regime effects in your analysis. - Is there any idea about the generalization with some assumptions on data distribution? - Why Gaussian kernel is $-\\|XW_Q - XW_K\\|_2^2$ rather than $(XW_Q W_K^T X^T)^2$? From my perspective, $-\\|XW_Q - XW_K\\|_2^2 \approx C + 2 XW_Q W_K^T X^T$ with some constant $C$, which is not far different from the standard kernel.

Authorsrebuttal2024-08-12

Reply to Reviewer cxoC's questions

We thank the reviewer for the feedback and raise in score! **Comment**: In Remark 1, it seems that the only assumption for data and initialization is that $B_0$ is full rank. Then, by over-parameterization, i.e. $D=\Omega(Nn)$, the loss landscape is nearly convex around initialization. This sounds very similar to NTK or a lazy learning regime. I wonder whether there are any feature learning or rich learning regime effects in your analysis. **Response**: Yes, our optimization analysis is similar to the NTK regime with lazy update. Our current theory does not consider feature learning or the rich learning effect. However, we believe it is possible to extend our analysis towards the feature learning regime. For example, the high-dimensional embedding can be further modeled by a function that extracts data features, e.g, networks, allowing the attention head to be interpreted as computing the "correlation" of extracted features. We plan to investigate the feature learning regime in our future work. **Comment**: Is there any idea about the generalization with some assumptions on data distribution? **Response**: Yes, generalization analysis can be derived from our theory with certain assumptions on data distribution and model weights, although it is not analyzed in this paper as we primarily focus on the optimization landscape. As a concrete example, it is possible to extend our analysis by following the framework in [1], where the data is balanced and a binary classification problem is considered. We can further derive a similar generalization bound as [1] Theorem 1. **Comment:** The formula of Gaussian kernel. **Response**: Respectfully, we would like to clarify that the formula of Gaussian kernel in your comment is missing an additional activation function. With different activations included, the Gaussian kernels (defined in [2, 3] and equation (11)) and Softmax kernels differ significantly, as the Softmax activation considers the entire row of the attention matrix, whereas the Gaussian does not. Specifically, the $k$-th row and $j$-th column of Gaussian attention is given by (see equation (11)): $$S\left(W\_h^Q, W_h^K ; X_i\right)\_{k j}=\operatorname{\exp}\left(-\frac{1}{\sqrt{d}}\left(X\_{ik\cdot} W_h^Q-X\_{ij\cdot} W\_h^K\right)^2\right)$$. The Softmax attention is given by: $$S\_{ih}:=\text{Softmax}\left(\frac{X\_{i} W_h^Q\left(X\_{i} W\_h^K\right)^{\top}}{\sqrt{d}} \in \mathbb{R}^{n\times n}\right).$$ Notice that the entry in Gaussian kernel is only related to the $k$-th and $j$-th token in sample $X_i$. In contrast, in Softmax attention, each entry is also related to the entries in the same row, since the Softmax activation computes the regularization based on a row. This leads to a more complex optimization landscape and makes the convergence more challenging. These two different kernels also result in different performance on some tasks [2, 3]. [1] Li, Hongkang, et al. "A theoretical understanding of shallow vision transformers: Learning, generalization, and sample complexity." arXiv preprint arXiv:2302.06015 (2023). [2] Lu, Jiachen, et al. "Soft: Softmax-free transformer with linear complexity." Advances in Neural Information Processing Systems 34 (2021): 21297-21309. [3] Chen, Yifan, et al. "Skyformer: Remodel self-attention with gaussian kernel and nystr" om method." Advances in Neural Information Processing Systems 34 (2021): 2122-2135.

Program Chairsdecision2024-09-25

Decision

Accept (poster)

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