Deep learning has exhibited superior performance for various tasks, especially for high-dimensional datasets, such as images. To understand this property, we investigate the approximation and estimation ability of deep learning on anisotropic Besov spaces. The anisotropic Besov space is characterized by direction-dependent smoothness and includes several function classes that have been investigated thus far. We demonstrate that the approximation error and estimation error of deep learning only depend on the average value of the smoothness parameters in all directions. Consequently, the curse of dimensionality can be avoided if the smoothness of the target function is highly anisotropic. Unlike existing studies, our analysis does not require a low-dimensional structure of the input data. We also investigate the minimax optimality of deep learning and compare its performance with that of the kernel method (more generally, linear estimators). The results show that deep learning has better dependence on the input dimensionality if the target function possesses anisotropic smoothness, and it achieves an adaptive rate for functions with spatially inhomogeneous smoothness.

Deep learning has exhibited superior performance for various tasks, especially for high-dimensional datasets, such as images. To understand this property, we investigate the approximation and estimation ability of deep learning on anisotropic Besov spaces. The anisotropic Besov space is characterized by direction-dependent smoothness and includes several function classes that have been investigated thus far. We demonstrate that the approximation error and estimation error of deep learning only depend on the average value of the smoothness parameters in all directions. Consequently, the curse of dimensionality can be avoided if the smoothness of the target function is highly anisotropic. Unlike existing studies, our analysis does not require a low-dimensional structure of the input data. We also investigate the minimax optimality of deep learning and compare its performance with that of the kernel method (more generally, linear estimators). The results show that deep learning has better dependence on the input dimensionality if the target function possesses anisotropic smoothness, and it achieves an adaptive rate for functions with spatially inhomogeneous smoothness.

Deep learning has exhibited superior performance for various tasks, especially for high-dimensional datasets, such as images. To understand this property, we investigate the approximation and estimation ability of deep learning on anisotropic Besov spaces. The anisotropic Besov space is characterized by direction-dependent smoothness and includes several function classes that have been investigated thus far. We demonstrate that the approximation error and estimation error of deep learning only depend on the average value of the smoothness parameters in all directions. Consequently, the curse of dimensionality can be avoided if the smoothness of the target function is highly anisotropic.

Machine learning force fields (MLFFs), which employ neural networks to map atomic structures to system energies, effectively combine the high accuracy of first-principles calculation with the computational efficiency of empirical force fields. They are widely used in computational materials simulations. However, the development and application of MLFFs for lithium-ion battery cathode materials remain relatively limited. This is primarily due to the complex electronic structure characteristics of cathode materials and the resulting scarcity of high-quality computational datasets available for force field training. In this work, we develop a multi-fidelity machine learning force field framework to enhance the data efficiency of computational results, which can simultaneously utilize both low-fidelity non-magnetic and high-fidelity magnetic computational datasets of cathode materials for training. Tests conducted on the lithium manganese iron phosphate (LMFP) cathode material system demonstrate the effectiveness of this multi-fidelity approach. This work helps to achieve high-accuracy MLFF training for cathode materials at a lower training dataset cost, and offers new perspectives for applying MLFFs to computational simulations of cathode materials.

Many real-world systems can be represented as sets of interacting components. Examples of such systems include computational systems such as query processors, natural systems such as cells, and social systems such as families. Many approaches have been proposed in traditional (associational) machine learning to model such structured systems, including statistical relational models and graph neural networks. Despite this prior work, existing approaches to estimating causal effects typically treat such systems as single units, represent them with a fixed set of variables and assume a homogeneous data-generating process. We study a compositional approach for estimating individual treatment effects (ITE) in structured systems, where each unit is represented by the composition of multiple heterogeneous components. This approach uses a modular architecture to model potential outcomes at each component and aggregates component-level potential outcomes to obtain the unit-level potential outcomes. We discover novel benefits of the compositional approach in causal inference - systematic generalization to estimate counterfactual outcomes of unseen combinations of components and improved overlap guarantees between treatment and control groups compared to the classical methods for causal effect estimation. We also introduce a set of novel environments for empirically evaluating the compositional approach and demonstrate the effectiveness of our approach using both simulated and real-world data.

As a cornerstone in language modeling, tokenization involves segmenting text inputs into pre-defined atomic units. Conventional statistical tokenizers often disrupt constituent boundaries within words, thereby corrupting semantic information. To address this drawback, we introduce morphological structure guidance to tokenization and propose a deep model to induce character-level structures of words. Specifically, the deep model jointly encodes internal structures and representations of words with a mechanism named $\textit{MorphOverriding}$ to ensure the indecomposability of morphemes. By training the model with self-supervised objectives, our method is capable of inducing character-level structures that align with morphological rules without annotated training data. Based on the induced structures, our algorithm tokenizes words through vocabulary matching in a top-down manner. Empirical results indicate that the proposed method effectively retains complete morphemes and outperforms widely adopted methods such as BPE and WordPiece on both morphological segmentation tasks and language modeling tasks. The code will be released later.

A syntactic language model (SLM) incrementally generates a sentence with its syntactic tree in a left-to-right manner. We present Generative Pretrained Structured Transformers (GPST), an unsupervised SLM at scale capable of being pre-trained from scratch on raw texts with high parallelism. GPST circumvents the limitations of previous SLMs such as relying on gold trees and sequential training. It consists of two components, a usual SLM supervised by a uni-directional language modeling loss, and an additional composition model, which induces syntactic parse trees and computes constituent representations, supervised by a bi-directional language modeling loss. We propose a representation surrogate to enable joint parallel training of the two models in a hard-EM fashion. We pre-train GPST on OpenWebText, a corpus with $9$ billion tokens, and demonstrate the superiority of GPST over GPT-2 with a comparable size in numerous tasks covering both language understanding and language generation. Meanwhile, GPST also significantly outperforms existing unsupervised SLMs on left-to-right grammar induction, while holding a substantial acceleration on training.

Vision-language (VL) pretrained models have achieved impressive performance on multimodal reasoning and zero-shot recognition tasks. Many of these VL models are pretrained on unlabeled image and caption pairs from the internet. In this paper, we study whether representations of primitive concepts--such as colors, shapes, or the attributes of object parts--emerge automatically within these pretrained VL models. We propose a two-step framework, Compositional Concept Mapping (CompMap), to investigate this. CompMap first asks a VL model to generate primitive concept activations with text prompts, and then learns to construct a composition model that maps the primitive concept activations (e.g. the likelihood of black tail or red wing) to composite concepts (e.g. a red-winged blackbird). We show that a composition model can be reliably learn from ground truth primitive concepts. We thus hypothesize that if primitive concepts indeed emerge in a VL pretrained model, its primitive concept activations can be used to learn a composition model similar to the one designed by experts. We propose a quantitative metric to measure the degree of similarity, and refer to the metric as the interpretability metric. We also measure the classification accuracy when using the primitive concept activations and the learned composition model to predict the composite concepts, and refer to it as the usefulness metric. Our study reveals that state-of-the-art VL pretrained models learn primitive concepts that are highly useful for fine-grained visual recognition on the CUB dataset, and compositional generalization tasks on the MIT-States dataset. However, we observe that the learned composition models have low interpretability in our qualitative analyses. Our results reveal the limitations of existing VL models, and the necessity of pretraining objectives that encourage the acquisition of primitive concepts.

Deep learning has exhibited superior performance for various tasks, especially for high-dimensional datasets, such as images. To understand this property, we investigate the approximation and estimation ability of deep learning on {\it anisotropic Besov spaces}. The anisotropic Besov space is characterized by direction-dependent smoothness and includes several function classes that have been investigated thus far. We demonstrate that the approximation error and estimation error of deep learning only depend on the average value of the smoothness parameters in all directions. Consequently, the curse of dimensionality can be avoided if the smoothness of the target function is highly anisotropic. Unlike existing studies, our analysis does not require a low-dimensional structure of the input data. We also investigate the minimax optimality of deep learning and compare its performance with that of the kernel method (more generally, linear estimators). The results show that deep learning has better dependence on the input dimensionality if the target function possesses anisotropic smoothness, and it achieves an adaptive rate for functions with spatially inhomogeneous smoothness.