OpenRaiser/Intern-Atlas huggingface dataset:
Pragmatic Feature Preferences: Learning Reward-Relevant Preferences from Human Input
Venue: Conference ICML 2024
Year: 2024

Humans use social context to specify preferences over behaviors, i.e. their reward functions. Yet, algorithms for inferring reward models from preference data do not take this social learning view into account. Inspired by pragmatic human communication, we study how to extract fine-grained data regarding why an example is preferred that is useful for learning more accurate reward models. We propose to enrich binary preference queries to ask both (1) which features of a given example are preferable in addition to (2) comparisons between examples themselves. We derive an approach for learning from these feature-level preferences, both for cases where users specify which features are reward-relevant, and when users do not. We evaluate our approach on linear bandit settings in both vision- and language-based domains. Results support the efficiency of our approach in quickly converging to accurate rewards with fewer comparisons vs. example-only labels. Finally, we validate the real-world applicability with a behavioral experiment on a mushroom foraging task. Our findings suggest that incorporating pragmatic feature preferences is a promising approach for more efficient user-aligned reward learning.
Improving Diffusion Models for Inverse Problems Using Optimal Posterior Covariance
Venue: Conference ICML 2024
Year: 2024

Recent diffusion models provide a promising zero-shot solution to noisy linear inverse problems without retraining for specific inverse problems. In this paper, we reveal that recent methods can be uniformly interpreted as employing a Gaussian approximation with hand-crafted isotropic covariance for the intractable denoising posterior to approximate the conditional posterior mean. Inspired by this finding, we propose to improve recent methods by using more principled covariance determined by maximum likelihood estimation. To achieve posterior covariance optimization without retraining, we provide general plug-and-play solutions based on two approaches specifically designed for leveraging pre-trained models with and without reverse covariance. We further propose a scalable method for learning posterior covariance prediction based on representation with orthonormal basis. Experimental results demonstrate that the proposed methods significantly enhance reconstruction performance without requiring hyperparameter tuning.
Adaptively Perturbed Mirror Descent for Learning in Games
Venue: Conference ICML 2024
Year: 2024

This paper proposes a payoff perturbation technique for the Mirror Descent (MD) algorithm in games where the gradient of the payoff functions is monotone in the strategy profile space, potentially containing additive noise. The optimistic family of learning algorithms, exemplified by optimistic MD, successfully achieves {\it last-iterate} convergence in scenarios devoid of noise, leading the dynamics to a Nash equilibrium. A recent re-emerging trend underscores the promise of the perturbation approach, where payoff functions are perturbed based on the distance from an anchoring, or {\it slingshot}, strategy. In response, we propose {\it Adaptively Perturbed MD} (APMD), which adjusts the magnitude of the perturbation by repeatedly updating the slingshot strategy at a predefined interval. This innovation empowers us to find a Nash equilibrium of the underlying game with guaranteed rates. Empirical demonstrations affirm that our algorithm exhibits significantly accelerated convergence.
CaPS: Collaborative and Private Synthetic Data Generation from Distributed Sources
Venue: Conference ICML 2024
Year: 2024

Data is the lifeblood of the modern world, forming a fundamental part of AI, decision-making, and research advances. With increase in interest in data, governments have taken important steps towards a regulated data world, drastically impacting data sharing and data usability and resulting in massive amounts of data confined within the walls of organizations. While synthetic data generation (SDG) is an appealing solution to break down these walls and enable data sharing, the main drawback of existing solutions is the assumption of a trusted aggregator for generative model training. Given that many data holders may not want to, or be legally allowed to, entrust a central entity with their raw data, we propose a framework for the collaborative and private generation of synthetic tabular data from distributed data holders. Our solution is general, applicable to any marginal-based SDG, and provides input privacy by replacing the trusted aggregator with secure multi-party computation (MPC) protocols and output privacy via differential privacy (DP). We demonstrate the applicability and scalability of our approach for the state-of-the-art select-measure-generate SDG algorithms MWEM+PGM and AIM.
The Relative Value of Prediction in Algorithmic Decision Making
Venue: Conference ICML 2024
Year: 2024

Algorithmic predictions are increasingly used to inform the allocations of goods and interventions in the public sphere. In these domains, predictions serve as a means to an end. They provide stakeholders with insights into likelihood of future events as a means to improve decision making quality, and enhance social welfare. However, if maximizing welfare is the ultimate goal, prediction is only a small piece of the puzzle. There are various other policy levers a social planner might pursue in order to improve bottom-line outcomes, such as expanding access to available goods, or increasing the effect sizes of interventions. Given this broad range of design decisions, a basic question to ask is: What is the relative value of prediction in algorithmic decision making? How do the improvements in welfare arising from better predictions compare to those of other policy levers? The goal of our work is to initiate the formal study of these questions. Our main results are theoretical in nature. We identify simple, sharp conditions determining the relative value of prediction vis-à-vis expanding access, within several statistical models that are popular amongst quantitative social scientists. Furthermore, we illustrate how these theoretical insights may be used to guide the design of algorithmic decision making systems in practice.
Interpreting and Improving Diffusion Models from an Optimization Perspective
Venue: Conference ICML 2024
Year: 2024

Denoising is intuitively related to projection. Indeed, under the manifold hypothesis, adding random noise is approximately equivalent to orthogonal perturbation. Hence, learning to denoise is approximately learning to project. In this paper, we use this observation to interpret denoising diffusion models as approximate gradient descent applied to the Euclidean distance function. We then provide straight-forward convergence analysis of the DDIM sampler under simple assumptions on the projection error of the denoiser. Finally, we propose a new gradient-estimation sampler, generalizing DDIM using insights from our theoretical results. In as few as 5-10 function evaluations, our sampler achieves state-of-the-art FID scores on pretrained CIFAR-10 and CelebA models and can generate high quality samples on latent diffusion models.
Mechanistic Neural Networks for Scientific Machine Learning
Venue: Conference ICML 2024
Year: 2024

This paper presents Mechanistic Neural Networks, a neural network design for machine learning applications in the sciences. It incorporates a new Mechanistic Block in standard architectures to explicitly learn governing differential equations as representations, revealing the underlying dynamics of data and enhancing interpretability and efficiency in data modeling. Central to our approach is a novel Relaxed Linear Programming Solver (NeuRLP) inspired by a technique that reduces solving linear ODEs to solving linear programs. This integrates well with neural networks and surpasses the limitations of traditional ODE solvers enabling scalable GPU parallel processing. Overall, Mechanistic Neural Networks demonstrate their versatility for scientific machine learning applications, adeptly managing tasks from equation discovery to dynamic systems modeling. We prove their comprehensive capabilities in analyzing and interpreting complex scientific data across various applications, showing significant performance against specialized state-of-the-art methods.
Bayesian Regret Minimization in Offline Bandits
Venue: Conference ICML 2024
Year: 2024

We study how to make decisions that minimize Bayesian regret in offline linear bandits. Prior work suggests that one must take actions with maximum lower confidence bound (LCB) on their reward. We argue that the reliance on LCB is inherently flawed in this setting and propose a new algorithm that directly minimizes upper bounds on the Bayesian regret using efficient conic optimization solvers. Our bounds build heavily on new connections to monetary risk measures. Proving a matching lower bound, we show that our upper bounds are tight, and by minimizing them we are guaranteed to outperform the LCB approach. Our numerical results on synthetic domains confirm that our approach is superior to LCB.
Prompting a Pretrained Transformer Can Be a Universal Approximator
Venue: Conference ICML 2024
Year: 2024

Despite the widespread adoption of prompting, prompt tuning and prefix-tuning of transformer models, our theoretical understanding of these fine-tuning methods remains limited. A key question is whether one can arbitrarily modify the behavior of pretrained model by prompting or prefix-tuning it. Formally, whether prompting and prefix-tuning a pretrained model can universally approximate sequence-to-sequence functions. This paper answers in the affirmative and demonstrates that much smaller pretrained models than previously thought can be universal approximators when prefixed. In fact, the attention mechanism is uniquely suited for universal approximation with prefix-tuning a single attention head being sufficient to approximate any continuous function. Moreover, any sequence-to-sequence function can be approximated by prefixing a transformer with depth linear in the sequence length. Beyond these density-type results, we also offer Jackson-type bounds on the length of the prefix needed to approximate a function to a desired precision.
Discovering Environments with XRM
Venue: Conference ICML 2024
Year: 2024

Environment annotations are essential for the success of many out-of-distribution (OOD) generalization methods. Unfortunately, these are costly to obtain and often limited by human annotators' biases. To achieve robust generalization, it is essential to develop algorithms for automatic environment discovery within datasets. Current proposals, which divide examples based on their training error, suffer from one fundamental problem. These methods introduce hyper-parameters and early-stopping criteria, which require a validation set with human-annotated environments, the very information subject to discovery. In this paper, we propose Cross-Risk-Minimization (XRM) to address this issue. XRM trains twin networks, each learning from one random half of the training data, while imitating confident held-out mistakes made by its sibling. XRM provides a recipe for hyper-parameter tuning, does not require early-stopping, and can discover environments for all training and validation data. Algorithms built on top of XRM environments achieve oracle worst-group-accuracy, addressing a long-standing challenge in OOD generalization. Code available at \url{https://github.com/facebookresearch/XRM}.
Transport of Algebraic Structure to Latent Embeddings
Venue: Conference ICML 2024
Year: 2024

Machine learning often aims to produce latent embeddings of inputs which lie in a larger, abstract mathematical space. For example, in the field of 3D modeling, subsets of Euclidean space can be embedded as vectors using implicit neural representations. Such subsets also have a natural algebraic structure including operations (e.g., union) and corresponding laws (e.g., associativity). How can we learn to "union" two sets using only their latent embeddings while respecting associativity? We propose a general procedure for parameterizing latent space operations that are provably consistent with the laws on the input space. This is achieved by learning a bijection from the latent space to a carefully designed mirrored algebra which is constructed on Euclidean space in accordance with desired laws. We evaluate these structural transport nets for a range of mirrored algebras against baselines that operate directly on the latent space. Our experiments provide strong evidence that respecting the underlying algebraic structure of the input space is key for learning accurate and self-consistent operations.
InferCept: Efficient Intercept Support for Augmented Large Language Model Inference
Venue: Conference ICML 2024
Year: 2024

Large language models are increasingly integrated with external environments, tools, and agents like ChatGPT plugins to extend their capability beyond language-centric tasks. However, today's LLM inference systems are designed for standalone LLMs. They treat each external interaction as the end of LLM generation and form a new request when the interaction finishes, causing unnecessary recomputation of already computed contexts, which accounts for 37-40% of total model forwarding time. This paper presents InferCept, the first LLM inference framework targeting augmented LLMs and supporting the efficient interception of LLM generation. InferCept minimizes the GPU resource waste caused by LLM interceptions and dedicates saved memory for serving more requests. InferCept improves the overall serving throughput by 1.6x-2x and completes 2x more requests per second compared to the state-of-the-art LLM inference systems.
Cross-view Masked Diffusion Transformers for Person Image Synthesis
Venue: Conference ICML 2024
Year: 2024

We present X-MDPT ($\underline{Cross}$-view $\underline{M}$asked $\underline{D}$iffusion $\underline{P}$rediction $\underline{T}$ransformers), a novel diffusion model designed for pose-guided human image generation. X-MDPT distinguishes itself by employing masked diffusion transformers that operate on latent patches, a departure from the commonly-used Unet structures in existing works. The model comprises three key modules: 1) a denoising diffusion Transformer, 2) an aggregation network that consolidates conditions into a single vector for the diffusion process, and 3) a mask cross-prediction module that enhances representation learning with semantic information from the reference image. X-MDPT demonstrates scalability, improving FID, SSIM, and LPIPS with larger models. Despite its simple design, our model outperforms state-of-the-art approaches on the DeepFashion dataset while exhibiting efficiency in terms of training parameters, training time, and inference speed. Our compact 33MB model achieves an FID of 7.42, surpassing a prior Unet latent diffusion approach (FID 8.07) using only $11\times$ fewer parameters. Our best model surpasses the pixel-based diffusion with $\frac{2}{3}$ of the parameters and achieves $5.43 \times$ faster inference. The code is available at https://github.com/trungpx/xmdpt.
Controllable Prompt Tuning For Balancing Group Distributional Robustness
Venue: Conference ICML 2024
Year: 2024

Models trained on data composed of different groups or domains can suffer from severe performance degradation under distribution shifts. While recent methods have largely focused on optimizing the worst-group objective, this often comes at the expense of good performance on other groups. To address this problem, we introduce an optimization scheme to achieve good performance across groups and find a good solution for all without severely sacrificing performance on any of them. However, directly applying such optimization involves updating the parameters of the entire network, making it both computationally expensive and challenging. Thus, we introduce Controllable Prompt Tuning (CPT), which couples our approach with prompt-tuning techniques. On spurious correlation benchmarks, our procedures achieve state-of-the-art results across both transformer and non-transformer architectures, as well as unimodal and multimodal data, while requiring only 0.4% tunable parameters.
Structure-based drug design by denoising voxel grids
Venue: Conference ICML 2024
Year: 2024

We present VoxBind, a new score-based generative model for 3D molecules conditioned on protein structures. Our approach represents molecules as 3D atomic density grids and leverages a 3D voxel-denoising network for learning and generation. We extend the neural empirical Bayes formalism (Saremi & Hyvarinen, 2019) to the conditional setting and generate structure-conditioned molecules with a two-step procedure: (i) sample noisy molecules from the Gaussian-smoothed conditional distribution with underdamped Langevin MCMC using the learned score function and (ii) estimate clean molecules from the noisy samples with single-step denoising. Compared to the current state of the art, our model is simpler to train, significantly faster to sample from, and achieves better results on extensive in silico benchmarks -- the generated molecules are more diverse, exhibit fewer steric clashes, and bind with higher affinity to protein pockets. The code is available at https://github.com/genentech/voxbind/.
Extracting Training Data From Document-Based VQA Models
Venue: Conference ICML 2024
Year: 2024

Vision-Language Models (VLMs) have made remarkable progress in document-based Visual Question Answering (i.e., responding to queries about the contents of an input document provided as an image). In this work, we show these models can memorize responses for training samples and regurgitate them even when the relevant visual information has been removed. This includes Personal Identifiable Information (PII) repeated once in the training set, indicating these models could divulge memorised sensitive information and therefore pose a privacy risk. We quantitatively measure the extractability of information in controlled experiments and differentiate between cases where it arises from generalization capabilities or from memorization. We further investigate the factors that influence memorization across multiple state-of-the-art models and propose an effective heuristic countermeasure that empirically prevents the extractability of PII.
Contrasting Multiple Representations with the Multi-Marginal Matching Gap
Venue: Conference ICML 2024
Year: 2024

Learning meaningful representations of complex objects that can be seen through multiple ($k\geq 3$) views or modalities is a core task in machine learning. Existing methods use losses originally intended for paired views, and extend them to $k$ views, either by instantiating $\tfrac12k(k-1)$ loss-pairs, or by using reduced embeddings, following a \textit{one vs. average-of-rest} strategy. We propose the multi-marginal matching gap (M3G), a loss that borrows tools from multi-marginal optimal transport (MM-OT) theory to simultaneously incorporate all $k$ views. Given a batch of $n$ points, each seen as a $k$-tuple of views subsequently transformed into $k$ embeddings, our loss contrasts the cost of matching these $n$ ground-truth $k$-tuples with the MM-OT polymatching cost, which seeks $n$ optimally arranged $k$-tuples chosen within these $n\times k$ vectors. While the exponential complexity $O(n^k$) of the MM-OT problem may seem daunting, we show in experiments that a suitable generalization of the Sinkhorn algorithm for that problem can scale to, e.g., $k=3\sim 6$ views using mini-batches of size $64~\sim128$. Our experiments demonstrate improved performance over multiview extensions of pairwise losses, for both self-supervised and multimodal tasks.
diff History for Neural Language Agents
Venue: Conference ICML 2024
Year: 2024

Neural Language Models (LMs) offer an exciting solution for general-purpose embodied control. However, a key technical issue arises when using an LM-based controller: environment observations must be converted to text, which coupled with history, results in long and verbose textual prompts. As a result, prior work in LM agents is limited to restricted domains with small observation size as well as minimal needs for interaction history or instruction tuning. In this paper, we introduce diff history, a simple and highly effective solution to these issues. By applying the Unix diff command on consecutive text observations in the interaction histories used to prompt LM policies, we can both abstract away redundant information and focus the content of textual inputs on the salient changes in the environment. On NetHack, an unsolved video game that requires long-horizon reasoning for decision-making, LMs tuned with diff history match state-of-the-art performance for neural agents while needing 1800x fewer training examples compared to prior work. Even on the simpler BabyAI-Text environment with concise text observations, we find that although diff history increases the length of prompts, the representation it provides offers a 25% improvement in the efficiency of low-sample instruction tuning. Further, we show that diff history scales favorably across different tuning dataset sizes. We open-source our code and data to https://diffhistory.github.io.
Zero-Sum Positional Differential Games as a Framework for Robust Reinforcement Learning: Deep Q-Learning Approach
Venue: Conference ICML 2024
Year: 2024

Robust Reinforcement Learning (RRL) is a promising Reinforcement Learning (RL) paradigm aimed at training robust to uncertainty or disturbances models, making them more efficient for real-world applications. Following this paradigm, uncertainty or disturbances are interpreted as actions of a second adversarial agent, and thus, the problem is reduced to seeking the agents' policies robust to any opponent's actions. This paper is the first to propose considering the RRL problems within the positional differential game theory, which helps us to obtain theoretically justified intuition to develop a centralized Q-learning approach. Namely, we prove that under Isaacs's condition (sufficiently general for real-world dynamical systems), the same Q-function can be utilized as an approximate solution of both minimax and maximin Bellman equations. Based on these results, we present the Isaacs Deep Q-Network algorithms and demonstrate their superiority compared to other baseline RRL and Multi-Agent RL algorithms in various environments.
Mechanistic Design and Scaling of Hybrid Architectures
Venue: Conference ICML 2024
Year: 2024

The development of deep learning architectures is a resource-demanding process, due to a vast design space, long prototyping times, and high compute costs associated with at-scale model training and evaluation. We set out to simplify this process by grounding it in an end-to-end mechanistic architecture design (MAD) pipeline, encompassing small-scale capability unit tests predictive of scaling laws. Through a suite of synthetic token manipulation tasks such as compression and recall, designed to probe capabilities, we identify and test new hybrid architectures constructed from a variety of computational primitives. We experimentally validate the resulting architectures via an extensive compute-optimal and a new state-optimal scaling law analysis, training over 500 language models between 70M to 7B parameters. Surprisingly, we find MAD synthetics to correlate with compute-optimal perplexity, enabling accurate evaluation of new architectures via isolated proxy tasks. The new architectures found via MAD, based on simple ideas such as hybridization and sparsity, outperform state-of-the-art Transformer, convolutional, and recurrent architectures (Transformer++, Hyena, Mamba) in scaling, both at compute-optimal budgets and in overtrained regimes. Overall, these results provide evidence that performance on curated synthetic tasks can be predictive of scaling laws, and that an optimal architecture should leverage specialized layers via a hybrid topology.