MLZero: A Multi-Agent System for End-to-end Machine Learning Automation

Existing AutoML systems have advanced the automation of machine learning (ML); however, they still require substantial manual configuration and expert input, particularly when handling multimodal data. We introduce MLZero, a novel multi-agent framework powered by Large Language Models (LLMs) that enables end-to-end ML automation across diverse data modalities with minimal human intervention. A cognitive perception module is first employed, transforming raw multimodal inputs into perceptual context that effectively guides the subsequent workflow. To address key limitations of LLMs, such as hallucinated code generation and outdated API knowledge, we enhance the iterative code generation process with semantic and episodic memory. MLZero demonstrates superior performance on MLE-Bench Lite, outperforming all competitors in both success rate and solution quality, securing six gold medals. Additionally, when evaluated on our Multimodal AutoML Agent Benchmark, which includes 25 more challenging tasks spanning diverse data modalities, MLZero outperforms the competing methods by a large margin with a success rate of 0.92 (+263.6\%) and an average rank of 2.28. Our approach maintains its robust effectiveness even with a compact 8B LLM, outperforming full-size systems from existing solutions.

Visual Instruction Tuning with Chain of Region-of-Interest

High-resolution (HR) images are pivotal for enhancing the recognition and understanding capabilities of multimodal large language models (MLLMs). However, directly increasing image resolution can significantly escalate computational demands. In this study, we propose a method called Chain of Region-of-Interest (CoRoI) for Visual Instruction Tuning, aimed at alleviating the computational burden associated with high-resolution images for MLLMs. Drawing inspiration from the selective nature of the human visual system, we recognize that not all regions within high-resolution images carry equal importance. CoRoI seeks to identify and prioritize the most informative regions, thereby enhancing multimodal visual comprehension and recognition while circumventing the need for processing lengthy HR image tokens. Through extensive experiments on 11 benchmarks, we validate the efficacy of CoRoI across varying sizes, ranging from 7B to 34B in parameters. Our models consistently demonstrate superior performance across diverse multimodal benchmarks and tasks. Notably, our method outperforms LLaVA-NeXT on almost all benchmarks and our finetuned 34B model surpasses proprietary methods like Gemini Pro 1.0 on six benchmarks, as well as outperforming GPT-4V on MMB, SEED-I, and MME.

Adapting to Online Distribution Shifts in Deep Learning: A Black-Box Approach

We study the well-motivated problem of online distribution shift in which the data arrive in batches and the distribution of each batch can change arbitrarily over time. Since the shifts can be large or small, abrupt or gradual, the length of the relevant historical data to learn from may vary over time, which poses a major challenge in designing algorithms that can automatically adapt to the best ``attention span'' while remaining computationally efficient. We propose a meta-algorithm that takes any network architecture and any Online Learner (OL) algorithm as input and produces a new algorithm which provably enhances the performance of the given OL under non-stationarity. Our algorithm is efficient (it requires maintaining only $O(\log(T))$ OL instances) and adaptive (it automatically chooses OL instances with the ideal ``attention'' length at every timestamp). Experiments on various real-world datasets across text and image modalities show that our method consistently improves the accuracy of user specified OL algorithms for classification tasks. Key novel algorithmic ingredients include a \emph{multi-resolution instance} design inspired by wavelet theory and a cross-validation-through-time technique. Both could be of independent interest.

Effectively Steer LLM To Follow Preference via Building Confident Directions

Having an LLM that aligns with human preferences is essential for accommodating individual needs, such as maintaining writing style or generating specific topics of interest. The majority of current alignment methods rely on fine-tuning or prompting, which can be either costly or difficult to control. Model steering algorithms, which modify the model output by constructing specific steering directions, are typically easy to implement and optimization-free. However, their capabilities are typically limited to steering the model into one of the two directions (i.e., bidirectional steering), and there has been no theoretical understanding to guarantee their performance. In this work, we propose a theoretical framework to understand and quantify the model steering methods. Inspired by the framework, we propose a confident direction steering method (CONFST) that steers LLMs via modifying their activations at inference time. More specifically, CONFST builds a confident direction that is closely aligned with users' preferences, and this direction is then added to the activations of the LLMs to effectively steer the model output. Our approach offers three key advantages over popular bidirectional model steering methods: 1) It is more powerful, since multiple (i.e. more than two) users' preferences can be aligned simultaneously; 2) It is simple to implement, since there is no need to determine which layer to add the steering vector to; 3) No explicit user instruction is required. We validate our method on GPT-2 XL (1.5B), Mistral (7B) and Gemma-it (9B) models for tasks that require shifting the output of LLMs across various topics and styles, achieving superior performance over competing methods.

Enhancing Foundation Models for Time Series Forecasting via Wavelet-based Tokenization

How to best develop foundational models for time series forecasting remains an important open question. Tokenization is a crucial consideration in this effort: what is an effective discrete vocabulary for a real-valued sequential input? To address this question, we develop WaveToken, a wavelet-based tokenizer that allows models to learn complex representations directly in the space of time-localized frequencies. Our method first scales and decomposes the input time series, then thresholds and quantizes the wavelet coefficients, and finally pre-trains an autoregressive model to forecast coefficients for the forecast horizon. By decomposing coarse and fine structures in the inputs, wavelets provide an eloquent and compact language for time series forecasting that simplifies learning. Empirical results on a comprehensive benchmark, including 42 datasets for both in-domain and zero-shot settings, show that WaveToken: i) provides better accuracy than recently proposed foundation models for forecasting while using a much smaller vocabulary (1024 tokens), and performs on par or better than modern deep learning models trained specifically on each dataset; and ii) exhibits superior generalization capabilities, achieving the best average rank across all datasets for three complementary metrics. In addition, we show that our method can easily capture complex temporal patterns of practical relevance that are challenging for other recent pre-trained models, including trends, sparse spikes, and non-stationary time series with varying frequencies evolving over time.

Hard Constraint Guided Flow Matching for Gradient-Free Generation of PDE Solutions

Generative models that satisfy hard constraints are crucial in many scientific and engineering applications where physical laws or system requirements must be strictly respected. However, many existing constrained generative models, especially those developed for computer vision, rely heavily on gradient information, often sparse or computationally expensive in fields like partial differential equations (PDEs). In this work, we introduce a novel framework for adapting pre-trained, unconstrained flow-matching models to satisfy constraints exactly in a zero-shot manner without requiring expensive gradient computations or fine-tuning. Our framework, ECI sampling, alternates between extrapolation (E), correction (C), and interpolation (I) stages during each iterative sampling step of flow matching sampling to ensure accurate integration of constraint information while preserving the validity of the generation. We demonstrate the effectiveness of our approach across various PDE systems, showing that ECI-guided generation strictly adheres to physical constraints and accurately captures complex distribution shifts induced by these constraints. Empirical results demonstrate that our framework consistently outperforms baseline approaches in various zero-shot constrained generation tasks and also achieves competitive results in the regression tasks without additional fine-tuning.

Unraveling the Gradient Descent Dynamics of Transformers

While the Transformer architecture has achieved remarkable success across various domains, a thorough theoretical foundation explaining its optimization dynamics is yet to be fully developed. In this study, we aim to bridge this understanding gap by answering the following two core questions: (1) Which types of Transformer architectures allow Gradient Descent (GD) to achieve guaranteed convergence? and (2) Under what initial conditions and architectural specifics does the Transformer achieve rapid convergence during training? By analyzing the loss landscape of a single Transformer layer using Softmax and Gaussian attention kernels, our work provides concrete answers to these questions. Our findings demonstrate that, with appropriate weight initialization, GD can train a Transformer model (with either kernel type) to achieve a global optimal solution, especially when the input embedding dimension is large. Nonetheless, certain scenarios highlight potential pitfalls: training a Transformer using the Softmax attention kernel may sometimes lead to suboptimal local solutions. In contrast, the Gaussian attention kernel exhibits a much favorable behavior. Our empirical study further validate the theoretical findings.

Comparing and Contrasting Deep Learning Weather Prediction Backbones on Navier-Stokes and Atmospheric Dynamics

Remarkable progress in the development of Deep Learning Weather Prediction (DLWP) models positions them to become competitive with traditional numerical weather prediction (NWP) models. Indeed, a wide number of DLWP architectures -- based on various backbones, including U-Net, Transformer, Graph Neural Network (GNN), and Fourier Neural Operator (FNO) -- have demonstrated their potential at forecasting atmospheric states. However, due to differences in training protocols, forecast horizons, and data choices, it remains unclear which (if any) of these methods and architectures are most suitable for weather forecasting and for future model development. Here, we step back and provide a detailed empirical analysis, under controlled conditions, comparing and contrasting the most prominent DLWP models, along with their backbones. We accomplish this by predicting synthetic two-dimensional incompressible Navier-Stokes and real-world global weather dynamics. In terms of accuracy, memory consumption, and runtime, our results illustrate various tradeoffs. For example, on synthetic data, we observe favorable performance of FNO; and on the real-world WeatherBench dataset, our results demonstrate the suitability of ConvLSTM and SwinTransformer for short-to-mid-ranged forecasts. For long-ranged weather rollouts of up to 365 days, we observe superior stability and physical soundness in architectures that formulate a spherical data representation, i.e., GraphCast and Spherical FNO. In addition, we observe that all of these model backbones ``saturate,'' i.e., none of them exhibit so-called neural scaling, which highlights an important direction for future work on these and related models.

Transferring Knowledge from Large Foundation Models to Small Downstream Models

How do we transfer the relevant knowledge from ever larger foundation models into small, task-specific downstream models that can run at much lower costs? Standard transfer learning using pre-trained weights as the initialization transfers limited information and commits us to often massive pre-trained architectures. This procedure also precludes combining multiple pre-trained models that learn complementary information. To address these shortcomings, we introduce Adaptive Feature Transfer (AFT). Instead of transferring weights, AFT operates purely on features, thereby decoupling the choice of the pre-trained model from the smaller downstream model. Rather than indiscriminately compressing all pre-trained features, AFT adaptively transfers pre-trained features that are most useful for performing the downstream task, using a simple regularization that adds minimal overhead. Across multiple vision, language, and multi-modal datasets, AFT achieves significantly better downstream performance compared to alternatives with a similar computational cost. Furthermore, AFT reliably translates improvement in pre-trained models into improvement in downstream performance, even if the downstream model is over $50\times$ smaller, and can effectively transfer complementary information learned by multiple pre-trained models.

Discovering Bias in Latent Space: An Unsupervised Debiasing Approach

The question-answering (QA) capabilities of foundation models are highly sensitive to prompt variations, rendering their performance susceptible to superficial, non-meaning-altering changes. This vulnerability often stems from the model's preference or bias towards specific input characteristics, such as option position or superficial image features in multi-modal settings. We propose to rectify this bias directly in the model's internal representation. Our approach, SteerFair, finds the bias direction in the model's representation space and steers activation values away from it during inference. Specifically, we exploit the observation that bias often adheres to simple association rules, such as the spurious association between the first option and correctness likelihood. Next, we construct demonstrations of these rules from unlabeled samples and use them to identify the bias directions. We empirically show that SteerFair significantly reduces instruction-tuned model performance variance across prompt modifications on three benchmark tasks. Remarkably, our approach surpasses a supervised baseline with 100 labels by an average of 10.86% accuracy points and 12.95 score points and matches the performance with 500 labels.