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Many machine learning problems can be abstracted in solving game theory formulations and boil down to optimizing nested objectives, such as generative adversarial networks (GANs) and multi-agent reinforcement learning. Solving these games requires finding their stable fixed points or Nash equilibrium. However, existing algorithms for solving games suffer from empirical instability, hence demanding heavy ad-hoc tuning in practice. To tackle these challenges, we resort to the emerging scheme of Learning to Optimize (L2O), which discovers problem-specific efficient optimization algorithms through data-driven training. Our customized L2O framework for differentiable game theory problems, dubbed “Learning to Play Games" (L2PG), seeks a stable fixed point solution, by predicting the fast update direction from the past trajectory, with a novel gradient stability-aware, sign-based loss function. We further incorporate curriculum learning and self-learning to strengthen the empirical training stability and generalization of L2PG. On test problems including quadratic games and GANs, L2PG can substantially accelerate the convergence, and demonstrates a remarkably more stable trajectory. Codes are available at https://github.com/VITA-Group/L2PG. 

Deep learning models are seeing increased use as methods to predict mutational effects or allowed mutations in proteins. The models commonly used for these purposes include large language models (LLMs) and 3D Convolutional Neural Networks (CNNs). These two model types have very different architectures and are commonly trained on different representations of proteins. LLMs make use of the transformer architecture and are trained purely on protein sequences whereas 3D CNNs are trained on voxelized representations of local protein structure. While comparable overall prediction accuracies have been reported for both types of models, it is not known to what extent these models make comparable specific predictions and/or generalize protein biochemistry in similar ways. Here, we perform a systematic comparison of two LLMs and two structure-based models (CNNs) and show that the different model types have distinct strengths and weaknesses. The overall prediction accuracies are largely uncorrelated between the sequence- and structure-based models. Overall, the two structure-based models are better at predicting buried aliphatic and hydrophobic residues whereas the two LLMs are better at predicting solvent-exposed polar and charged amino acids. Finally, we find that a combined model that takes the individual model predictions as input can leverage these individual model strengths and results in significantly improved overall prediction accuracy.

 

Learning to optimize (L2O) has gained increasing popularity, which automates the design of optimizers by data-driven approaches. However, current L2O methods often suffer from poor generalization performance in at least two folds: (i) applying the L2O-learned optimizer to unseen optimizees, in terms of lowering their loss function values (optimizer generalization, or “generalizable learning of optimizers”); and (ii) the test performance of an optimizee (itself as a machine learning model), trained by the optimizer, in terms of the accuracy over unseen data (optimizee generalization, or “learning to generalize”). While the optimizer generalization has been recently studied, the optimizee generalization (or learning to generalize) has not been rigorously studied in the L2O context, which is the aim of this paper. We first theoretically establish an implicit connection between the local entropy and the Hessian, and hence unify their roles in the handcrafted design of generalizable optimizers as equivalent metrics of the landscape flatness of loss functions. We then propose to incorporate these two metrics as flatness-aware regularizers into the L2O framework in order to meta-train optimizers to learn to generalize, and theoretically show that such generalization ability can be learned during the L2O meta-training process and then transformed to the optimizee loss function. Extensive experiments consistently validate the effectiveness of our proposals with substantially improved generalization on multiple sophisticated L2O models and diverse optimizees. 

Vision transformers (ViTs) have recently obtained success in many applications, but their intensive computation and heavy memory usage at both training and inference time limit their generalization. Previous compression algorithms usually start from the pre-trained dense models and only focus on efficient inference, while time-consuming training is still unavoidable. In contrast, this paper points out that the million-scale training data is redundant, which is the fundamental reason for the tedious training. To address the issue, this paper aims to introduce sparsity into data and proposes an end-to-end efficient training framework from three sparse perspectives, dubbed Tri-Level E-ViT. Specifically, we leverage a hierarchical data redundancy reduction scheme, by exploring the sparsity under three levels: number of training examples in the dataset, number of patches (tokens) in each example, and number of connections between tokens that lie in attention weights. With extensive experiments, we demonstrate that our proposed technique can noticeably accelerate training for various ViT architectures while maintaining accuracy. Remarkably, under certain ratios, we are able to improve the ViT accuracy rather than compromising it. For example, we can achieve 15.2% speedup with 72.6% (+0.4) Top-1 accuracy on Deit-T, and 15.7% speedup with 79.9% (+0.1) Top-1 accuracy on Deit-S. This proves the existence of data redundancy in ViT. Our code
is released at https://github.com/ZLKong/Tri-Level-ViT