Invariant models, one important class of geometric deep learning models, are capable of generating meaningful geometric representations by leveraging informative geometric features. These models are characterized by their simplicity, good experimental results and computational efficiency. However, their theoretical expressive power still remains unclear, restricting a deeper understanding of the potential of such models. In this work, we concentrate on characterizing the theoretical expressiveness of invariant models. We first rigorously bound the expressiveness of the most classical invariant model, Vanilla DisGNN (message passing neural networks incorporating distance), restricting its unidentifiable cases to be only those highly symmetric geometric graphs. To break these corner cases' symmetry, we introduce a simple yet E(3)-complete invariant design by nesting Vanilla DisGNN, named GeoNGNN. Leveraging GeoNGNN as a theoretical tool, we for the first time prove the E(3)-completeness of three well-established geometric models: DimeNet, GemNet and SphereNet. Our results fill the gap in the theoretical power of invariant models, contributing to a rigorous and comprehensive understanding of their capabilities. Experimentally, GeoNGNN exhibits good inductive bias in capturing local environments, and achieves competitive results w.r.t. complicated models relying on high-order invariant/equivariant representations while exhibiting significantly faster computational speed.
Machine learning methods can be a valuable aid in the scientific process, but they need to face challenging settings where data come from inhomogeneous experimental conditions. Recent meta-learning methods have made significant progress in multi-task learning, but they rely on black-box neural networks, resulting in high computational costs and limited interpretability. Leveraging the structure of the learning problem, we argue that multi-environment generalization can be achieved using a simpler learning model, with an affine structure with respect to the learning task. Crucially, we prove that this architecture can identify the physical parameters of the system, enabling interpreable learning. We demonstrate the competitive generalization performance and the low computational cost of our method by comparing it to state-of-the-art algorithms on physical systems, ranging from toy models to complex, non-analytical systems. The interpretability of our method is illustrated with original applications to physical-parameter-induced adaptation and to adaptive control.
Wide neural networks are biased towards learning certain functions, influencing both the rate of convergence of gradient descent (GD) and the functions that are reachable with GD in finite training time. As such, there is a great need for methods that can modify this bias according to the task at hand. To that end, we introduce Modified Spectrum Kernels (MSKs), a novel family of constructed kernels that can be used to approximate kernels with desired eigenvalues for which no closed form is known. We leverage the duality between wide neural networks and Neural Tangent Kernels and propose a preconditioned gradient descent method, which alters the trajectory of GD. As a result, this allows for a polynomial and, in some cases, exponential training speedup without changing the final solution. Our method is both computationally efficient and simple to implement.
Existing customization methods require access to multiple reference examples to align pre-trained diffusion probabilistic models (DPMs) with user-provided concepts. This paper aims to address the challenge of DPM customization when the only available supervision is a differentiable metric defined on the generated contents. Since the sampling procedure of DPMs involves recursive calls to the denoising UNet, na\"ive gradient backpropagation requires storing the intermediate states of all iterations, resulting in extremely high memory consumption. To overcome this issue, we propose a novel method AdjointDPM, which first generates new samples from diffusion models by solving the corresponding probability-flow ODEs. It then uses the adjoint sensitivity method to backpropagate the gradients of the loss to the models' parameters (including conditioning signals, network weights, and initial noises) by solving another augmented ODE. To reduce numerical errors in both the forward generation and gradient backpropagation processes, we further reparameterize the probability-flow ODE and augmented ODE as simple non-stiff ODEs using exponential integration. Finally, we demonstrate the effectiveness of AdjointDPM on three interesting tasks: converting visual effects into identification text embeddings, finetuning DPMs for specific types of stylization, and optimizing initial noise to generate adversarial samples for security auditing.
As machine learning tasks continue to evolve, the trend has been to gather larger datasets and train increasingly larger models. While this has led to advancements in accuracy, it has also escalated computational costs to unsustainable levels. Addressing this, our work aims to strike a delicate balance between computational efficiency and model accuracy, a persisting challenge in the field. We introduce a novel method that employs core subset selection for reweighting, effectively optimizing both computational time and model performance. By focusing on a strategically selected coreset, our approach offers a robust representation, as it efficiently minimizes the influence of outliers. The re-calibrated weights are then mapped back to and propagated across the entire dataset. Our experimental results substantiate the effectiveness of this approach, underscoring its potential as a scalable and precise solution for model training.
Despite the recent increase in research activity, deep-learning models have not yet been widely accepted in several real-world settings, such as medicine. The shortage of high-quality annotated data often hinders the development of robust and generalizable models, which do not suffer from degraded effectiveness when presented with newly-collected, out-of-distribution (OOD) datasets. Contrastive Self-Supervised Learning (SSL) offers a potential solution to labeled data scarcity, as it takes advantage of unlabeled data to increase model effectiveness and robustness. In this research, we propose applying contrastive SSL for detecting abnormalities in 1D phonocardiogram (PCG) samples by learning a generalized representation of the signal. Specifically, we perform an extensive comparative evaluation of a wide range of audio-based augmentations, evaluate trained classifiers on multiple datasets across different downstream tasks, and finally report on the impact of each augmentation in model training. We experimentally demonstrate that, depending on its training distribution, the effectiveness of a fully-supervised model can degrade up to 32% when evaluated on unseen data, while SSL models only lose up to 10% or even improve in some cases. We argue and experimentally demonstrate that, contrastive SSL pretraining can assist in providing robust classifiers which can generalize to unseen, OOD data, without relying on time- and labor-intensive annotation processes by medical experts. Furthermore, the proposed extensive evaluation protocol sheds light on the most promising and appropriate augmentations for robust PCG signal processing, by calculating their effect size on model training. Finally, we provide researchers and practitioners with a roadmap towards producing robust models for PCG classification, in addition to an open-source codebase for developing novel approaches.
Computational argumentation has become an essential tool in various fields, including artificial intelligence, law, and public policy. It is an emerging research field in natural language processing that attracts increasing attention. Research on computational argumentation mainly involves two types of tasks: argument mining and argument generation. As large language models have demonstrated strong abilities in understanding context and generating natural language, it is worthwhile to evaluate the performance of LLMs on various computational argumentation tasks. This work aims to embark on an assessment of LLMs, such as ChatGPT, Flan models and LLaMA2 models, under zero-shot and few-shot settings within the realm of computational argumentation. We organize existing tasks into six main categories and standardise the format of fourteen open-sourced datasets. In addition, we present a new benchmark dataset on counter speech generation, that aims to holistically evaluate the end-to-end performance of LLMs on argument mining and argument generation. Extensive experiments show that LLMs exhibit commendable performance across most of these datasets, demonstrating their capabilities in the field of argumentation. Our analysis offers valuable suggestions for evaluating computational argumentation and its integration with LLMs in future research endeavors.
The fusion of causal models with deep learning introducing increasingly intricate data sets, such as the causal associations within images or between textual components, has surfaced as a focal research area. Nonetheless, the broadening of original causal concepts and theories to such complex, non-statistical data has been met with serious challenges. In response, our study proposes redefinitions of causal data into three distinct categories from the standpoint of causal structure and representation: definite data, semi-definite data, and indefinite data. Definite data chiefly pertains to statistical data used in conventional causal scenarios, while semi-definite data refers to a spectrum of data formats germane to deep learning, including time-series, images, text, and others. Indefinite data is an emergent research sphere inferred from the progression of data forms by us. To comprehensively present these three data paradigms, we elaborate on their formal definitions, differences manifested in datasets, resolution pathways, and development of research. We summarize key tasks and achievements pertaining to definite and semi-definite data from myriad research undertakings, present a roadmap for indefinite data, beginning with its current research conundrums. Lastly, we classify and scrutinize the key datasets presently utilized within these three paradigms.
Generative models, as an important family of statistical modeling, target learning the observed data distribution via generating new instances. Along with the rise of neural networks, deep generative models, such as variational autoencoders (VAEs) and generative adversarial network (GANs), have made tremendous progress in 2D image synthesis. Recently, researchers switch their attentions from the 2D space to the 3D space considering that 3D data better aligns with our physical world and hence enjoys great potential in practice. However, unlike a 2D image, which owns an efficient representation (i.e., pixel grid) by nature, representing 3D data could face far more challenges. Concretely, we would expect an ideal 3D representation to be capable enough to model shapes and appearances in details, and to be highly efficient so as to model high-resolution data with fast speed and low memory cost. However, existing 3D representations, such as point clouds, meshes, and recent neural fields, usually fail to meet the above requirements simultaneously. In this survey, we make a thorough review of the development of 3D generation, including 3D shape generation and 3D-aware image synthesis, from the perspectives of both algorithms and more importantly representations. We hope that our discussion could help the community track the evolution of this field and further spark some innovative ideas to advance this challenging task.
The generalization mystery in deep learning is the following: Why do over-parameterized neural networks trained with gradient descent (GD) generalize well on real datasets even though they are capable of fitting random datasets of comparable size? Furthermore, from among all solutions that fit the training data, how does GD find one that generalizes well (when such a well-generalizing solution exists)? We argue that the answer to both questions lies in the interaction of the gradients of different examples during training. Intuitively, if the per-example gradients are well-aligned, that is, if they are coherent, then one may expect GD to be (algorithmically) stable, and hence generalize well. We formalize this argument with an easy to compute and interpretable metric for coherence, and show that the metric takes on very different values on real and random datasets for several common vision networks. The theory also explains a number of other phenomena in deep learning, such as why some examples are reliably learned earlier than others, why early stopping works, and why it is possible to learn from noisy labels. Moreover, since the theory provides a causal explanation of how GD finds a well-generalizing solution when one exists, it motivates a class of simple modifications to GD that attenuate memorization and improve generalization. Generalization in deep learning is an extremely broad phenomenon, and therefore, it requires an equally general explanation. We conclude with a survey of alternative lines of attack on this problem, and argue that the proposed approach is the most viable one on this basis.
Since hardware resources are limited, the objective of training deep learning models is typically to maximize accuracy subject to the time and memory constraints of training and inference. We study the impact of model size in this setting, focusing on Transformer models for NLP tasks that are limited by compute: self-supervised pretraining and high-resource machine translation. We first show that even though smaller Transformer models execute faster per iteration, wider and deeper models converge in significantly fewer steps. Moreover, this acceleration in convergence typically outpaces the additional computational overhead of using larger models. Therefore, the most compute-efficient training strategy is to counterintuitively train extremely large models but stop after a small number of iterations. This leads to an apparent trade-off between the training efficiency of large Transformer models and the inference efficiency of small Transformer models. However, we show that large models are more robust to compression techniques such as quantization and pruning than small models. Consequently, one can get the best of both worlds: heavily compressed, large models achieve higher accuracy than lightly compressed, small models.