SGD as Free Energy Minimization: A Thermodynamic View on Neural Network Training

We present a thermodynamic interpretation of the stationary behavior of stochastic gradient descent (SGD) under fixed learning rates (LRs) in neural network training. We show that SGD implicitly minimizes a free energy function $F=U-TS$, balancing training loss $U$ and the entropy of the weights distribution $S$, with temperature $T$ determined by the LR. This perspective offers a new lens on why high LRs prevent training from converging to the loss minima and how different LRs lead to stabilization at different loss levels. We empirically validate the free energy framework on both underparameterized (UP) and overparameterized (OP) models. UP models consistently follow free energy minimization, with temperature increasing monotonically with LR, while for OP models, the temperature effectively drops to zero at low LRs, causing SGD to minimize the loss directly and converge to an optimum. We attribute this mismatch to differences in the signal-to-noise ratio of stochastic gradients near optima, supported by both a toy example and neural network experiments.

Where Do Large Learning Rates Lead Us?

It is generally accepted that starting neural networks training with large learning rates (LRs) improves generalization. Following a line of research devoted to understanding this effect, we conduct an empirical study in a controlled setting focusing on two questions: 1) how large an initial LR is required for obtaining optimal quality, and 2) what are the key differences between models trained with different LRs? We discover that only a narrow range of initial LRs slightly above the convergence threshold lead to optimal results after fine-tuning with a small LR or weight averaging. By studying the local geometry of reached minima, we observe that using LRs from this optimal range allows for the optimization to locate a basin that only contains high-quality minima. Additionally, we show that these initial LRs result in a sparse set of learned features, with a clear focus on those most relevant for the task. In contrast, starting training with too small LRs leads to unstable minima and attempts to learn all features simultaneously, resulting in poor generalization. Conversely, using initial LRs that are too large fails to detect a basin with good solutions and extract meaningful patterns from the data.

To Stay or Not to Stay in the Pre-train Basin: Insights on Ensembling in Transfer Learning

Transfer learning and ensembling are two popular techniques for improving the performance and robustness of neural networks. Due to the high cost of pre-training, ensembles of models fine-tuned from a single pre-trained checkpoint are often used in practice. Such models end up in the same basin of the loss landscape and thus have limited diversity. In this work, we study if it is possible to improve ensembles trained from a single pre-trained checkpoint by better exploring the pre-train basin or a close vicinity outside of it. We show that while exploration of the pre-train basin may be beneficial for the ensemble, leaving the basin results in losing the benefits of transfer learning and degradation of the ensemble quality.

On the Memorization Properties of Contrastive Learning

Memorization studies of deep neural networks (DNNs) help to understand what patterns and how do DNNs learn, and motivate improvements to DNN training approaches. In this work, we investigate the memorization properties of SimCLR, a widely used contrastive self-supervised learning approach, and compare them to the memorization of supervised learning and random labels training. We find that both training objects and augmentations may have different complexity in the sense of how SimCLR learns them. Moreover, we show that SimCLR is similar to random labels training in terms of the distribution of training objects complexity.