On Generalization for Generative Flow Networks

Generative Flow Networks (GFlowNets) have emerged as an innovative learning paradigm designed to address the challenge of sampling from an unnormalized probability distribution, called the reward function. This framework learns a policy on a constructed graph, which enables sampling from an approximation of the target probability distribution through successive steps of sampling from the learned policy. To achieve this, GFlowNets can be trained with various objectives, each of which can lead to the model s ultimate goal. The aspirational strength of GFlowNets lies in their potential to discern intricate patterns within the reward function and their capacity to generalize effectively to novel, unseen parts of the reward function. This paper attempts to formalize generalization in the context of GFlowNets, to link generalization with stability, and also to design experiments that assess the capacity of these models to uncover unseen parts of the reward function. The experiments will focus on length generalization meaning generalization to states that can be constructed only by longer trajectories than those seen in training.

MAP: Low-compute Model Merging with Amortized Pareto Fronts via Quadratic Approximation

Model merging has emerged as an effective approach to combine multiple single-task models, fine-tuned from the same pre-trained model, into a multitask model. This process typically involves computing a weighted average of the model parameters without any additional training. Existing model-merging methods focus on enhancing average task accuracy. However, interference and conflicts between the objectives of different tasks can lead to trade-offs during model merging. In real-world applications, a set of solutions with various trade-offs can be more informative, helping practitioners make decisions based on diverse preferences. In this paper, we introduce a novel low-compute algorithm, Model Merging with Amortized Pareto Front (MAP). MAP identifies a Pareto set of scaling coefficients for merging multiple models to reflect the trade-offs. The core component of MAP is approximating the evaluation metrics of the various tasks using a quadratic approximation surrogate model derived from a pre-selected set of scaling coefficients, enabling amortized inference. Experimental results on vision and natural language processing tasks show that MAP can accurately identify the Pareto front. To further reduce the required computation of MAP, we propose (1) a Bayesian adaptive sampling algorithm and (2) a nested merging scheme with multiple stages.

VCR: Visual Caption Restoration

We introduce Visual Caption Restoration (VCR), a novel vision-language task that challenges models to accurately restore partially obscured texts using pixel-level hints within images. This task stems from the observation that text embedded in images is intrinsically different from common visual elements and natural language due to the need to align the modalities of vision, text, and text embedded in images. While numerous works have integrated text embedded in images into visual question-answering tasks, approaches to these tasks generally rely on optical character recognition or masked language modeling, thus reducing the task to mainly text-based processing. However, text-based processing becomes ineffective in VCR as accurate text restoration depends on the combined information from provided images, context, and subtle cues from the tiny exposed areas of masked texts. We develop a pipeline to generate synthetic images for the VCR task using image-caption pairs, with adjustable caption visibility to control the task difficulty. With this pipeline, we construct a dataset for VCR called VCR-Wiki using images with captions from Wikipedia, comprising 2.11M English and 346K Chinese entities in both easy and hard split variants. Our results reveal that current vision language models significantly lag behind human performance in the VCR task, and merely fine-tuning the models on our dataset does not lead to notable improvements. We release VCR-Wiki and the data construction code to facilitate future research.

Baking Symmetry into GFlowNets

GFlowNets have exhibited promising performance in generating diverse candidates with high rewards. These networks generate objects incrementally and aim to learn a policy that assigns probability of sampling objects in proportion to rewards. However, the current training pipelines of GFlowNets do not consider the presence of isomorphic actions, which are actions resulting in symmetric or isomorphic states. This lack of symmetry increases the amount of samples required for training GFlowNets and can result in inefficient and potentially incorrect flow functions. As a consequence, the reward and diversity of the generated objects decrease. In this study, our objective is to integrate symmetries into GFlowNets by identifying equivalent actions during the generation process. Experimental results using synthetic data demonstrate the promising performance of our proposed approaches.

Amortizing intractable inference in diffusion models for vision, language, and control

Diffusion models have emerged as effective distribution estimators in vision, language, and reinforcement learning, but their use as priors in downstream tasks poses an intractable posterior inference problem. This paper studies amortized sampling of the posterior over data, $\mathbf{x}\sim p^{\rm post}(\mathbf{x})\propto p(\mathbf{x})r(\mathbf{x})$, in a model that consists of a diffusion generative model prior $p(\mathbf{x})$ and a black-box constraint or likelihood function $r(\mathbf{x})$. We state and prove the asymptotic correctness of a data-free learning objective, relative trajectory balance, for training a diffusion model that samples from this posterior, a problem that existing methods solve only approximately or in restricted cases. Relative trajectory balance arises from the generative flow network perspective on diffusion models, which allows the use of deep reinforcement learning techniques to improve mode coverage. Experiments illustrate the broad potential of unbiased inference of arbitrary posteriors under diffusion priors: in vision (classifier guidance), language (infilling under a discrete diffusion LLM), and multimodal data (text-to-image generation). Beyond generative modeling, we apply relative trajectory balance to the problem of continuous control with a score-based behavior prior, achieving state-of-the-art results on benchmarks in offline reinforcement learning.

Learning diverse attacks on large language models for robust red-teaming and safety tuning

Red-teaming, or identifying prompts that elicit harmful responses, is a critical step in ensuring the safe and responsible deployment of large language models (LLMs). Developing effective protection against many modes of attack prompts requires discovering diverse attacks. Automated red-teaming typically uses reinforcement learning to fine-tune an attacker language model to generate prompts that elicit undesirable responses from a target LLM, as measured, for example, by an auxiliary toxicity classifier. We show that even with explicit regularization to favor novelty and diversity, existing approaches suffer from mode collapse or fail to generate effective attacks. As a flexible and probabilistically principled alternative, we propose to use GFlowNet fine-tuning, followed by a secondary smoothing phase, to train the attacker model to generate diverse and effective attack prompts. We find that the attacks generated by our method are effective against a wide range of target LLMs, both with and without safety tuning, and transfer well between target LLMs. Finally, we demonstrate that models safety-tuned using a dataset of red-teaming prompts generated by our method are robust to attacks from other RL-based red-teaming approaches.

Attention as an RNN

The advent of Transformers marked a significant breakthrough in sequence modelling, providing a highly performant architecture capable of leveraging GPU parallelism. However, Transformers are computationally expensive at inference time, limiting their applications, particularly in low-resource settings (e.g., mobile and embedded devices). Addressing this, we (1) begin by showing that attention can be viewed as a special Recurrent Neural Network (RNN) with the ability to compute its \textit{many-to-one} RNN output efficiently. We then (2) show that popular attention-based models such as Transformers can be viewed as RNN variants. However, unlike traditional RNNs (e.g., LSTMs), these models cannot be updated efficiently with new tokens, an important property in sequence modelling. Tackling this, we (3) introduce a new efficient method of computing attention's \textit{many-to-many} RNN output based on the parallel prefix scan algorithm. Building on the new attention formulation, we (4) introduce \textbf{Aaren}, an attention-based module that can not only (i) be trained in parallel (like Transformers) but also (ii) be updated efficiently with new tokens, requiring only constant memory for inferences (like traditional RNNs). Empirically, we show Aarens achieve comparable performance to Transformers on $38$ datasets spread across four popular sequential problem settings: reinforcement learning, event forecasting, time series classification, and time series forecasting tasks while being more time and memory-efficient.

Metacognitive Capabilities of LLMs: An Exploration in Mathematical Problem Solving

Metacognitive knowledge refers to humans' intuitive knowledge of their own thinking and reasoning processes. Today's best LLMs clearly possess some reasoning processes. The paper gives evidence that they also have metacognitive knowledge, including ability to name skills and procedures to apply given a task. We explore this primarily in context of math reasoning, developing a prompt-guided interaction procedure to get a powerful LLM to assign sensible skill labels to math questions, followed by having it perform semantic clustering to obtain coarser families of skill labels. These coarse skill labels look interpretable to humans. To validate that these skill labels are meaningful and relevant to the LLM's reasoning processes we perform the following experiments. (a) We ask GPT-4 to assign skill labels to training questions in math datasets GSM8K and MATH. (b) When using an LLM to solve the test questions, we present it with the full list of skill labels and ask it to identify the skill needed. Then it is presented with randomly selected exemplar solved questions associated with that skill label. This improves accuracy on GSM8k and MATH for several strong LLMs, including code-assisted models. The methodology presented is domain-agnostic, even though this article applies it to math problems.

Towards Guaranteed Safe AI: A Framework for Ensuring Robust and Reliable AI Systems

Ensuring that AI systems reliably and robustly avoid harmful or dangerous behaviours is a crucial challenge, especially for AI systems with a high degree of autonomy and general intelligence, or systems used in safety-critical contexts. In this paper, we will introduce and define a family of approaches to AI safety, which we will refer to as guaranteed safe (GS) AI. The core feature of these approaches is that they aim to produce AI systems which are equipped with high-assurance quantitative safety guarantees. This is achieved by the interplay of three core components: a world model (which provides a mathematical description of how the AI system affects the outside world), a safety specification (which is a mathematical description of what effects are acceptable), and a verifier (which provides an auditable proof certificate that the AI satisfies the safety specification relative to the world model). We outline a number of approaches for creating each of these three core components, describe the main technical challenges, and suggest a number of potential solutions to them. We also argue for the necessity of this approach to AI safety, and for the inadequacy of the main alternative approaches.

Generative Active Learning for the Search of Small-molecule Protein Binders

Despite substantial progress in machine learning for scientific discovery in recent years, truly de novo design of small molecules which exhibit a property of interest remains a significant challenge. We introduce LambdaZero, a generative active learning approach to search for synthesizable molecules. Powered by deep reinforcement learning, LambdaZero learns to search over the vast space of molecules to discover candidates with a desired property. We apply LambdaZero with molecular docking to design novel small molecules that inhibit the enzyme soluble Epoxide Hydrolase 2 (sEH), while enforcing constraints on synthesizability and drug-likeliness. LambdaZero provides an exponential speedup in terms of the number of calls to the expensive molecular docking oracle, and LambdaZero de novo designed molecules reach docking scores that would otherwise require the virtual screening of a hundred billion molecules. Importantly, LambdaZero discovers novel scaffolds of synthesizable, drug-like inhibitors for sEH. In in vitro experimental validation, a series of ligands from a generated quinazoline-based scaffold were synthesized, and the lead inhibitor N-(4,6-di(pyrrolidin-1-yl)quinazolin-2-yl)-N-methylbenzamide (UM0152893) displayed sub-micromolar enzyme inhibition of sEH.