The AI Scientist: Towards Fully Automated Open-Ended Scientific Discovery

One of the grand challenges of artificial general intelligence is developing agents capable of conducting scientific research and discovering new knowledge. While frontier models have already been used as aides to human scientists, e.g. for brainstorming ideas, writing code, or prediction tasks, they still conduct only a small part of the scientific process. This paper presents the first comprehensive framework for fully automatic scientific discovery, enabling frontier large language models to perform research independently and communicate their findings. We introduce The AI Scientist, which generates novel research ideas, writes code, executes experiments, visualizes results, describes its findings by writing a full scientific paper, and then runs a simulated review process for evaluation. In principle, this process can be repeated to iteratively develop ideas in an open-ended fashion, acting like the human scientific community. We demonstrate its versatility by applying it to three distinct subfields of machine learning: diffusion modeling, transformer-based language modeling, and learning dynamics. Each idea is implemented and developed into a full paper at a cost of less than $15 per paper. To evaluate the generated papers, we design and validate an automated reviewer, which we show achieves near-human performance in evaluating paper scores. The AI Scientist can produce papers that exceed the acceptance threshold at a top machine learning conference as judged by our automated reviewer. This approach signifies the beginning of a new era in scientific discovery in machine learning: bringing the transformative benefits of AI agents to the entire research process of AI itself, and taking us closer to a world where endless affordable creativity and innovation can be unleashed on the world's most challenging problems. Our code is open-sourced at https://github.com/SakanaAI/AI-Scientist

NAVIX: Scaling MiniGrid Environments with JAX

As Deep Reinforcement Learning (Deep RL) research moves towards solving large-scale worlds, efficient environment simulations become crucial for rapid experimentation. However, most existing environments struggle to scale to high throughput, setting back meaningful progress. Interactions are typically computed on the CPU, limiting training speed and throughput, due to slower computation and communication overhead when distributing the task across multiple machines. Ultimately, Deep RL training is CPU-bound, and developing batched, fast, and scalable environments has become a frontier for progress. Among the most used Reinforcement Learning (RL) environments, MiniGrid is at the foundation of several studies on exploration, curriculum learning, representation learning, diversity, meta-learning, credit assignment, and language-conditioned RL, and still suffers from the limitations described above. In this work, we introduce NAVIX, a re-implementation of MiniGrid in JAX. NAVIX achieves over 200 000x speed improvements in batch mode, supporting up to 2048 agents in parallel on a single Nvidia A100 80 GB. This reduces experiment times from one week to 15 minutes, promoting faster design iterations and more scalable RL model development.

Behaviour Distillation

Dataset distillation aims to condense large datasets into a small number of synthetic examples that can be used as drop-in replacements when training new models. It has applications to interpretability, neural architecture search, privacy, and continual learning. Despite strong successes in supervised domains, such methods have not yet been extended to reinforcement learning, where the lack of a fixed dataset renders most distillation methods unusable. Filling the gap, we formalize behaviour distillation, a setting that aims to discover and then condense the information required for training an expert policy into a synthetic dataset of state-action pairs, without access to expert data. We then introduce Hallucinating Datasets with Evolution Strategies (HaDES), a method for behaviour distillation that can discover datasets of just four state-action pairs which, under supervised learning, train agents to competitive performance levels in continuous control tasks. We show that these datasets generalize out of distribution to training policies with a wide range of architectures and hyperparameters. We also demonstrate application to a downstream task, namely training multi-task agents in a zero-shot fashion. Beyond behaviour distillation, HaDES provides significant improvements in neuroevolution for RL over previous approaches and achieves SoTA results on one standard supervised dataset distillation task. Finally, we show that visualizing the synthetic datasets can provide human-interpretable task insights.

Discovering Preference Optimization Algorithms with and for Large Language Models

Offline preference optimization is a key method for enhancing and controlling the quality of Large Language Model (LLM) outputs. Typically, preference optimization is approached as an offline supervised learning task using manually-crafted convex loss functions. While these methods are based on theoretical insights, they are inherently constrained by human creativity, so the large search space of possible loss functions remains under explored. We address this by performing LLM-driven objective discovery to automatically discover new state-of-the-art preference optimization algorithms without (expert) human intervention. Specifically, we iteratively prompt an LLM to propose and implement new preference optimization loss functions based on previously-evaluated performance metrics. This process leads to the discovery of previously-unknown and performant preference optimization algorithms. The best performing of these we call Discovered Preference Optimization (DiscoPOP), a novel algorithm that adaptively blends logistic and exponential losses. Experiments demonstrate the state-of-the-art performance of DiscoPOP and its successful transfer to held-out tasks.

Position: Leverage Foundational Models for Black-Box Optimization

Undeniably, Large Language Models (LLMs) have stirred an extraordinary wave of innovation in the machine learning research domain, resulting in substantial impact across diverse fields such as reinforcement learning, robotics, and computer vision. Their incorporation has been rapid and transformative, marking a significant paradigm shift in the field of machine learning research. However, the field of experimental design, grounded on black-box optimization, has been much less affected by such a paradigm shift, even though integrating LLMs with optimization presents a unique landscape ripe for exploration. In this position paper, we frame the field of black-box optimization around sequence-based foundation models and organize their relationship with previous literature. We discuss the most promising ways foundational language models can revolutionize optimization, which include harnessing the vast wealth of information encapsulated in free-form text to enrich task comprehension, utilizing highly flexible sequence models such as Transformers to engineer superior optimization strategies, and enhancing performance prediction over previously unseen search spaces.

Position Paper: Leveraging Foundational Models for Black-Box Optimization: Benefits, Challenges, and Future Directions

Undeniably, Large Language Models (LLMs) have stirred an extraordinary wave of innovation in the machine learning research domain, resulting in substantial impact across diverse fields such as reinforcement learning, robotics, and computer vision. Their incorporation has been rapid and transformative, marking a significant paradigm shift in the field of machine learning research. However, the field of experimental design, grounded on black-box optimization, has been much less affected by such a paradigm shift, even though integrating LLMs with optimization presents a unique landscape ripe for exploration. In this position paper, we frame the field of black-box optimization around sequence-based foundation models and organize their relationship with previous literature. We discuss the most promising ways foundational language models can revolutionize optimization, which include harnessing the vast wealth of information encapsulated in free-form text to enrich task comprehension, utilizing highly flexible sequence models such as Transformers to engineer superior optimization strategies, and enhancing performance prediction over previously unseen search spaces.

Evolution Transformer: In-Context Evolutionary Optimization

Evolutionary optimization algorithms are often derived from loose biological analogies and struggle to leverage information obtained during the sequential course of optimization. An alternative promising approach is to leverage data and directly discover powerful optimization principles via meta-optimization. In this work, we follow such a paradigm and introduce Evolution Transformer, a causal Transformer architecture, which can flexibly characterize a family of Evolution Strategies. Given a trajectory of evaluations and search distribution statistics, Evolution Transformer outputs a performance-improving update to the search distribution. The architecture imposes a set of suitable inductive biases, i.e. the invariance of the distribution update to the order of population members within a generation and equivariance to the order of the search dimensions. We train the model weights using Evolutionary Algorithm Distillation, a technique for supervised optimization of sequence models using teacher algorithm trajectories. The resulting model exhibits strong in-context optimization performance and shows strong generalization capabilities to otherwise challenging neuroevolution tasks. We analyze the resulting properties of the Evolution Transformer and propose a technique to fully self-referentially train the Evolution Transformer, starting from a random initialization and bootstrapping its own learning progress. We provide an open source implementation under https://github.com/RobertTLange/evosax.

Large Language Models As Evolution Strategies

Large Transformer models are capable of implementing a plethora of so-called in-context learning algorithms. These include gradient descent, classification, sequence completion, transformation, and improvement. In this work, we investigate whether large language models (LLMs), which never explicitly encountered the task of black-box optimization, are in principle capable of implementing evolutionary optimization algorithms. While previous works have solely focused on language-based task specification, we move forward and focus on the zero-shot application of LLMs to black-box optimization. We introduce a novel prompting strategy, consisting of least-to-most sorting of discretized population members and querying the LLM to propose an improvement to the mean statistic, i.e. perform a type of black-box recombination operation. Empirically, we find that our setup allows the user to obtain an LLM-based evolution strategy, which we call `EvoLLM', that robustly outperforms baseline algorithms such as random search and Gaussian Hill Climbing on synthetic BBOB functions as well as small neuroevolution tasks. Hence, LLMs can act as `plug-in' in-context recombination operators. We provide several comparative studies of the LLM's model size, prompt strategy, and context construction. Finally, we show that one can flexibly improve EvoLLM's performance by providing teacher algorithm information via instruction fine-tuning on previously collected teacher optimization trajectories.

Discovering Temporally-Aware Reinforcement Learning Algorithms

Recent advancements in meta-learning have enabled the automatic discovery of novel reinforcement learning algorithms parameterized by surrogate objective functions. To improve upon manually designed algorithms, the parameterization of this learned objective function must be expressive enough to represent novel principles of learning (instead of merely recovering already established ones) while still generalizing to a wide range of settings outside of its meta-training distribution. However, existing methods focus on discovering objective functions that, like many widely used objective functions in reinforcement learning, do not take into account the total number of steps allowed for training, or "training horizon". In contrast, humans use a plethora of different learning objectives across the course of acquiring a new ability. For instance, students may alter their studying techniques based on the proximity to exam deadlines and their self-assessed capabilities. This paper contends that ignoring the optimization time horizon significantly restricts the expressive potential of discovered learning algorithms. We propose a simple augmentation to two existing objective discovery approaches that allows the discovered algorithm to dynamically update its objective function throughout the agent's training procedure, resulting in expressive schedules and increased generalization across different training horizons. In the process, we find that commonly used meta-gradient approaches fail to discover such adaptive objective functions while evolution strategies discover highly dynamic learning rules. We demonstrate the effectiveness of our approach on a wide range of tasks and analyze the resulting learned algorithms, which we find effectively balance exploration and exploitation by modifying the structure of their learning rules throughout the agent's lifetime.

JaxMARL: Multi-Agent RL Environments in JAX

Benchmarks play an important role in the development of machine learning algorithms. For example, research in reinforcement learning (RL) has been heavily influenced by available environments and benchmarks. However, RL environments are traditionally run on the CPU, limiting their scalability with typical academic compute. Recent advancements in JAX have enabled the wider use of hardware acceleration to overcome these computational hurdles, enabling massively parallel RL training pipelines and environments. This is particularly useful for multi-agent reinforcement learning (MARL) research. First of all, multiple agents must be considered at each environment step, adding computational burden, and secondly, the sample complexity is increased due to non-stationarity, decentralised partial observability, or other MARL challenges. In this paper, we present JaxMARL, the first open-source code base that combines ease-of-use with GPU enabled efficiency, and supports a large number of commonly used MARL environments as well as popular baseline algorithms. When considering wall clock time, our experiments show that per-run our JAX-based training pipeline is up to 12500x faster than existing approaches. This enables efficient and thorough evaluations, with the potential to alleviate the evaluation crisis of the field. We also introduce and benchmark SMAX, a vectorised, simplified version of the popular StarCraft Multi-Agent Challenge, which removes the need to run the StarCraft II game engine. This not only enables GPU acceleration, but also provides a more flexible MARL environment, unlocking the potential for self-play, meta-learning, and other future applications in MARL. We provide code at https://github.com/flairox/jaxmarl.