Organizations: Zhejiang University · National University of Singapore · Heriot-Watt University · Southern University of Science and Technology · University of California, San Diego · Northeastern University
Abstract
AI models have achieved remarkable success across diverse domains, yet the mechanisms underlying their capabilities and the risks they may pose remain poorly understood. As AI development becomes faster and increasingly automated, mechanistic exploration remains largely manual, widening the gap between what models can do and our ability to understand and control them. To bridge this gap, we introduce Mechanist, an agentic system that uses AI as a scientific instrument for the autonomous discovery of mechanisms underlying AI intelligence. To support autonomous mechanistic discovery, we construct an interpretability-focused knowledge graph of approximately 13,000 papers and integrate it with a multidisciplinary database of 43 million papers spanning 26 fields. We further curate a library of 32 foundational methods for mechanism analysis, causal intervention, and validation. Compared with Claude Code and existing AI-scientist systems, Mechanist generates more valuable mechanism hypotheses and executes experiments more reliably. Mechanist also demonstrates a progression from discovering model behaviors to explaining and controlling AI models. Specifically, Mechanist first uncovers a counterintuitive safety risk in scientific laboratories, showing that unsafe traits can transfer across modalities through apparently safe training data. Mechanist then develops a mechanism theory of belief, revealing how models represent world knowledge, form beliefs, infer the beliefs of others, and how these mechanisms emerge during pretraining. Finally, Mechanist translates these mechanistic insights into practical interventions that improve model performance across diverse scenarios and steer scientific foundation models toward generating DNA sequences with specified properties.
Recent advances in foundation models have transformed AI for Science, enabling remarkably accurate predictive performance across domains ranging from protein folding to weather forecasting. Yet prediction alone does not constitute scientific discovery. Scientific understanding depends on uncovering the reusable explanatory mechanisms that generate observations, whereas contemporary machine learning remains fundamentally organised around predictive mappings rather than explanatory structure. In this paper, we argue that scientific discovery is fundamentally a problem of knowledge organisation. To this end, we introduce Mechanistic World Models, a new design paradigm that places reusable mechanisms at the centre of representation, computation and learning. Drawing on insights from the philosophy of science, we derive the computational capabilities required for discovery, identify the design principles and inductive pressures that encourage explanatory knowledge to emerge, and formalise the anatomy of a mechanism-centric world model. Finally, we show how diverse research directions including mechanistic interpretability, causal representation learning, equation discovery and modular architectures capture complementary ingredients of this paradigm while lacking a unified framework. We propose Mechanistic World Models as a conceptual foundation and computational blueprint for moving AI beyond predictive forecasting towards autonomous scientific discovery.
While research on recursive self-improvement (RSI) has predominantly automated model training pipelines, reliable autonomous development demands a missing pillar: post-hoc monitoring and auditing to understand what models learn and ensure safe alignment. Mechanistic interpretability tools are essential to bridge this gap, among which Sparse Autoencoders (SAEs) serve as a cornerstone by isolating interpretable features for model inspection and steering. In this paper, we introduce SAEScientist-Bench to evaluate whether AI agents can act as scientists utilizing SAE tools for autonomous mechanistic discovery. Given a target concept, an agent designs contrastive probes and navigates a Gemma Scope dictionary of 131K+ features in Gemma-2-9B-IT to discover the optimal feature, evaluated against curated expert reference features anchored on Neuronpedia across activation rank, concept selectivity on contrastive texts, and causal steering. Across 10 agent configurations and 20 tasks, frontier agents demonstrate genuine discovery capabilities and lead different evaluation dimensions, but remain well behind the expert baseline, approaching expert levels on separating target concepts from contrastive controls while lagging substantially in causal generation steering. Further analysis reveals that although agents can design contrasts to rule out spurious candidates, they frequently misinterpret experimental measurements. These results establish experimental model understanding as a measurable capability for closed-loop autonomous AI R&D. Our code is available at https://github.com/Trae1ounG/SAEScientist.
What would it mean to have a scientific understanding of AI? Models are not static objects: they are snapshots of time-evolving processes shaped by data, objectives, architectures, and optimization dynamics. Yet much of AI research treats models as fixed artifacts, analyzing behaviors after training rather than asking why they emerge. This position paper argues that a science of AI must move beyond post-hoc fixes and study the training dynamics that produce model behavior. Such a science should support progressively stronger forms of understanding: predicting outcomes from early training signals, intervening when trajectories go wrong, and ultimately designing training procedures that more reliably produce desired properties. Scaling laws have made prediction routine for loss; the challenge is extending this success to capabilities, biases, robustness, and safety-relevant behaviors. We articulate requirements for such theories grounded in the history and philosophy of science, examine progress in mechanistic interpretability, fairness, memorization, and simplicity bias, and identify concrete open problems.
Stella Biderman, Mohammad Aflah Khan, Niloofar Mireshghallah +3