Broadening Discovery through Structural Models: Multimodal Combination of Local and Structural Properties for Predicting Chemical Features

In recent years, machine learning has profoundly reshaped the field of chemistry, facilitating significant advancements across various applications, including the prediction of molecular properties and the generation of molecular structures. Language models and graph-based models are extensively utilized within this domain, consistently achieving state-of-the-art results across an array of tasks. However, the prevailing practice of representing chemical compounds in the SMILES format -- used by most datasets and many language models -- presents notable limitations as a training data format. In contrast, chemical fingerprints offer a more physically informed representation of compounds, thereby enhancing their suitability for model training. This study aims to develop a language model that is specifically trained on fingerprints. Furthermore, we introduce a bimodal architecture that integrates this language model with a graph model. Our proposed methodology synthesizes these approaches, utilizing RoBERTa as the language model and employing Graph Isomorphism Networks (GIN), Graph Convolutional Networks (GCN) and Graphormer as graph models. This integration results in a significant improvement in predictive performance compared to conventional strategies for tasks such as Quantitative Structure-Activity Relationship (QSAR) and the prediction of nuclear magnetic resonance (NMR) spectra, among others.

Variance Reduction Methods Do Not Need to Compute Full Gradients: Improved Efficiency through Shuffling

In today's world, machine learning is hard to imagine without large training datasets and models. This has led to the use of stochastic methods for training, such as stochastic gradient descent (SGD). SGD provides weak theoretical guarantees of convergence, but there are modifications, such as Stochastic Variance Reduced Gradient (SVRG) and StochAstic Recursive grAdient algoritHm (SARAH), that can reduce the variance. These methods require the computation of the full gradient occasionally, which can be time consuming. In this paper, we explore variants of variance reduction algorithms that eliminate the need for full gradient computations. To make our approach memory-efficient and avoid full gradient computations, we use two key techniques: the shuffling heuristic and idea of SAG/SAGA methods. As a result, we improve existing estimates for variance reduction algorithms without the full gradient computations. Additionally, for the non-convex objective function, our estimate matches that of classic shuffling methods, while for the strongly convex one, it is an improvement. We conduct comprehensive theoretical analysis and provide extensive experimental results to validate the efficiency and practicality of our methods for large-scale machine learning problems.

Label Privacy in Split Learning for Large Models with Parameter-Efficient Training

As deep learning models become larger and more expensive, many practitioners turn to fine-tuning APIs. These web services allow fine-tuning a model between two parties: the client that provides the data, and the server that hosts the model. While convenient, these APIs raise a new concern: the data of the client is at risk of privacy breach during the training procedure. This challenge presents an important practical case of vertical federated learning, where the two parties perform parameter-efficient fine-tuning (PEFT) of a large model. In this study, we systematically search for a way to fine-tune models over an API while keeping the labels private. We analyze the privacy of LoRA, a popular approach for parameter-efficient fine-tuning when training over an API. Using this analysis, we propose P$^3$EFT, a multi-party split learning algorithm that takes advantage of existing PEFT properties to maintain privacy at a lower performance overhead. To validate our algorithm, we fine-tune DeBERTa-v2-XXLarge, Flan-T5 Large and LLaMA-2 7B using LoRA adapters on a range of NLP tasks. We find that P$^3$EFT is competitive with existing privacy-preserving methods in multi-party and two-party setups while having higher accuracy.

Accelerated Methods with Compressed Communications for Distributed Optimization Problems under Data Similarity

In recent years, as data and problem sizes have increased, distributed learning has become an essential tool for training high-performance models. However, the communication bottleneck, especially for high-dimensional data, is a challenge. Several techniques have been developed to overcome this problem. These include communication compression and implementation of local steps, which work particularly well when there is similarity of local data samples. In this paper, we study the synergy of these approaches for efficient distributed optimization. We propose the first theoretically grounded accelerated algorithms utilizing unbiased and biased compression under data similarity, leveraging variance reduction and error feedback frameworks. Our results are of record and confirmed by experiments on different average losses and datasets.

Just a Simple Transformation is Enough for Data Protection in Vertical Federated Learning

Vertical Federated Learning (VFL) aims to enable collaborative training of deep learning models while maintaining privacy protection. However, the VFL procedure still has components that are vulnerable to attacks by malicious parties. In our work, we consider feature reconstruction attacks, a common risk targeting input data compromise. We theoretically claim that feature reconstruction attacks cannot succeed without knowledge of the prior distribution on data. Consequently, we demonstrate that even simple model architecture transformations can significantly impact the protection of input data during VFL. Confirming these findings with experimental results, we show that MLP-based models are resistant to state-of-the-art feature reconstruction attacks.

FRUGAL: Memory-Efficient Optimization by Reducing State Overhead for Scalable Training

With the increase in the number of parameters in large language models, the process of pre-training and fine-tuning increasingly demands larger volumes of GPU memory. A significant portion of this memory is typically consumed by the optimizer state. To overcome this challenge, recent approaches such as low-rank adaptation (LoRA (Hu et al., 2021)), low-rank gradient projection (GaLore (Zhao et al., 2024)), and blockwise optimization (BAdam (Luo et al., 2024)) have been proposed. However, in all these algorithms, the $\textit{effective rank of the weight updates remains low-rank}$, which can lead to a substantial loss of information from the gradient. This loss can be critically important, especially during the pre-training stage. In this paper, we introduce $\texttt{FRUGAL}$ ($\textbf{F}$ull-$\textbf{R}$ank $\textbf{U}$pdates with $\textbf{G}$r$\textbf{A}$dient sp$\textbf{L}$itting), a new memory-efficient optimization framework. $\texttt{FRUGAL}$ leverages gradient splitting to perform low-dimensional updates using advanced algorithms (such as Adam), while updates along the remaining directions are executed via state-free methods like SGD or signSGD (Bernstein et al., 2018). Our framework can be integrated with various low-rank update selection techniques, including GaLore and BAdam. We provide theoretical convergence guarantees for our framework when using SGDM for low-dimensional updates and SGD for state-free updates. Additionally, our method consistently outperforms concurrent approaches across various fixed memory budgets, achieving state-of-the-art results in pre-training and fine-tuning tasks while balancing memory efficiency and performance metrics.

Accelerated Stochastic ExtraGradient: Mixing Hessian and Gradient Similarity to Reduce Communication in Distributed and Federated Learning

Modern realities and trends in learning require more and more generalization ability of models, which leads to an increase in both models and training sample size. It is already difficult to solve such tasks in a single device mode. This is the reason why distributed and federated learning approaches are becoming more popular every day. Distributed computing involves communication between devices, which requires solving two key problems: efficiency and privacy. One of the most well-known approaches to combat communication costs is to exploit the similarity of local data. Both Hessian similarity and homogeneous gradients have been studied in the literature, but separately. In this paper, we combine both of these assumptions in analyzing a new method that incorporates the ideas of using data similarity and clients sampling. Moreover, to address privacy concerns, we apply the technique of additional noise and analyze its impact on the convergence of the proposed method. The theory is confirmed by training on real datasets.

Gradient Clipping Improves AdaGrad when the Noise Is Heavy-Tailed

Methods with adaptive stepsizes, such as AdaGrad and Adam, are essential for training modern Deep Learning models, especially Large Language Models. Typically, the noise in the stochastic gradients is heavy-tailed for the later ones. Gradient clipping provably helps to achieve good high-probability convergence for such noises. However, despite the similarity between AdaGrad/Adam and Clip-SGD, the high-probability convergence of AdaGrad/Adam has not been studied in this case. In this work, we prove that AdaGrad (and its delayed version) can have provably bad high-probability convergence if the noise is heavy-tailed. To fix this issue, we propose a new version of AdaGrad called Clip-RAdaGradD (Clipped Reweighted AdaGrad with Delay) and prove its high-probability convergence bounds with polylogarithmic dependence on the confidence level for smooth convex/non-convex stochastic optimization with heavy-tailed noise. Our empirical evaluations, including NLP model fine-tuning, highlight the superiority of clipped versions of AdaGrad/Adam in handling the heavy-tailed noise.

Local Methods with Adaptivity via Scaling

The rapid development of machine learning and deep learning has introduced increasingly complex optimization challenges that must be addressed. Indeed, training modern, advanced models has become difficult to implement without leveraging multiple computing nodes in a distributed environment. Distributed optimization is also fundamental to emerging fields such as federated learning. Specifically, there is a need to organize the training process to minimize the time lost due to communication. A widely used and extensively researched technique to mitigate the communication bottleneck involves performing local training before communication. This approach is the focus of our paper. Concurrently, adaptive methods that incorporate scaling, notably led by Adam, have gained significant popularity in recent years. Therefore, this paper aims to merge the local training technique with the adaptive approach to develop efficient distributed learning methods. We consider the classical Local SGD method and enhance it with a scaling feature. A crucial aspect is that the scaling is described generically, allowing us to analyze various approaches, including Adam, RMSProp, and OASIS, in a unified manner. In addition to theoretical analysis, we validate the performance of our methods in practice by training a neural network.

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.