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Mar 12

Sparse Concept Bottleneck Models: Gumbel Tricks in Contrastive Learning

We propose a novel architecture and method of explainable classification with Concept Bottleneck Models (CBMs). While SOTA approaches to Image Classification task work as a black box, there is a growing demand for models that would provide interpreted results. Such a models often learn to predict the distribution over class labels using additional description of this target instances, called concepts. However, existing Bottleneck methods have a number of limitations: their accuracy is lower than that of a standard model and CBMs require an additional set of concepts to leverage. We provide a framework for creating Concept Bottleneck Model from pre-trained multi-modal encoder and new CLIP-like architectures. By introducing a new type of layers known as Concept Bottleneck Layers, we outline three methods for training them: with ell_1-loss, contrastive loss and loss function based on Gumbel-Softmax distribution (Sparse-CBM), while final FC layer is still trained with Cross-Entropy. We show a significant increase in accuracy using sparse hidden layers in CLIP-based bottleneck models. Which means that sparse representation of concepts activation vector is meaningful in Concept Bottleneck Models. Moreover, with our Concept Matrix Search algorithm we can improve CLIP predictions on complex datasets without any additional training or fine-tuning. The code is available at: https://github.com/Andron00e/SparseCBM.

MaskLLM: Learnable Semi-Structured Sparsity for Large Language Models

Large Language Models (LLMs) are distinguished by their massive parameter counts, which typically result in significant redundancy. This work introduces MaskLLM, a learnable pruning method that establishes Semi-structured (or ``N:M'') Sparsity in LLMs, aimed at reducing computational overhead during inference. Instead of developing a new importance criterion, MaskLLM explicitly models N:M patterns as a learnable distribution through Gumbel Softmax sampling. This approach facilitates end-to-end training on large-scale datasets and offers two notable advantages: 1) High-quality Masks - our method effectively scales to large datasets and learns accurate masks; 2) Transferability - the probabilistic modeling of mask distribution enables the transfer learning of sparsity across domains or tasks. We assessed MaskLLM using 2:4 sparsity on various LLMs, including LLaMA-2, Nemotron-4, and GPT-3, with sizes ranging from 843M to 15B parameters, and our empirical results show substantial improvements over state-of-the-art methods. For instance, leading approaches achieve a perplexity (PPL) of 10 or greater on Wikitext compared to the dense model's 5.12 PPL, but MaskLLM achieves a significantly lower 6.72 PPL solely by learning the masks with frozen weights. Furthermore, MaskLLM's learnable nature allows customized masks for lossless application of 2:4 sparsity to downstream tasks or domains. Code is available at https://github.com/NVlabs/MaskLLM.

Von Mises Mixture Distributions for Molecular Conformation Generation

Molecules are frequently represented as graphs, but the underlying 3D molecular geometry (the locations of the atoms) ultimately determines most molecular properties. However, most molecules are not static and at room temperature adopt a wide variety of geometries or conformations. The resulting distribution on geometries p(x) is known as the Boltzmann distribution, and many molecular properties are expectations computed under this distribution. Generating accurate samples from the Boltzmann distribution is therefore essential for computing these expectations accurately. Traditional sampling-based methods are computationally expensive, and most recent machine learning-based methods have focused on identifying modes in this distribution rather than generating true samples. Generating such samples requires capturing conformational variability, and it has been widely recognized that the majority of conformational variability in molecules arises from rotatable bonds. In this work, we present VonMisesNet, a new graph neural network that captures conformational variability via a variational approximation of rotatable bond torsion angles as a mixture of von Mises distributions. We demonstrate that VonMisesNet can generate conformations for arbitrary molecules in a way that is both physically accurate with respect to the Boltzmann distribution and orders of magnitude faster than existing sampling methods.

A likelihood approach to nonparametric estimation of a singular distribution using deep generative models

We investigate statistical properties of a likelihood approach to nonparametric estimation of a singular distribution using deep generative models. More specifically, a deep generative model is used to model high-dimensional data that are assumed to concentrate around some low-dimensional structure. Estimating the distribution supported on this low-dimensional structure, such as a low-dimensional manifold, is challenging due to its singularity with respect to the Lebesgue measure in the ambient space. In the considered model, a usual likelihood approach can fail to estimate the target distribution consistently due to the singularity. We prove that a novel and effective solution exists by perturbing the data with an instance noise, which leads to consistent estimation of the underlying distribution with desirable convergence rates. We also characterize the class of distributions that can be efficiently estimated via deep generative models. This class is sufficiently general to contain various structured distributions such as product distributions, classically smooth distributions and distributions supported on a low-dimensional manifold. Our analysis provides some insights on how deep generative models can avoid the curse of dimensionality for nonparametric distribution estimation. We conduct a thorough simulation study and real data analysis to empirically demonstrate that the proposed data perturbation technique improves the estimation performance significantly.