Machine-learned normalizing flows can be used in the context of lattice quantum field theory to generate statistically correlated ensembles of lattice gauge fields at different action parameters. This work demonstrates how these correlations can be exploited for variance reduction in the computation of observables. Three different proof-of-concept applications are demonstrated using a novel residual flow architecture: continuum limits of gauge theories, the mass dependence of QCD observables, and hadronic matrix elements based on the Feynman-Hellmann approach. In all three cases, it is shown that statistical uncertainties are significantly reduced when machine-learned flows are incorporated as compared with the same calculations performed with uncorrelated ensembles or direct reweighting.

Foundation models excel at single-turn reasoning but struggle with multi-turn exploration in dynamic environments, a requirement for many real-world challenges. We evaluated these models on their ability to learn from experience, adapt, and gather information. First, in "Feature World," a simple setting for testing information gathering, models performed near-optimally. However, to test more complex, multi-trial learning, we implemented a text-based version of the "Alchemy" environment, a benchmark for meta-learning. Here, agents must deduce a latent causal structure by integrating information across many trials. In this setting, recent foundation models initially failed to improve their performance over time. Crucially, we found that prompting the models to summarize their observations at regular intervals enabled an emergent meta-learning process. This allowed them to improve across trials and even adaptively re-learn when the environment's rules changed unexpectedly. While most models handled the simple task, Alchemy revealed stark differences in robustness: Gemini 2.5 performed best, followed by Claude 3.7, while ChatGPT-4o and o4-mini struggled. This underscores Alchemy's value as a benchmark. Our findings demonstrate that the biggest challenge for foundation models is not selecting informative actions in the moment, but integrating knowledge through adaptive strategies over time. Encouragingly, there appears to be no intrinsic barrier to future models mastering these abilities.

\emph{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.

Generative models trained at scale can now produce novel text, video, and more recently, scientific data such as crystal structures. The ultimate goal for materials discovery, however, goes beyond generation: we desire a fully automated system that proposes, generates, and verifies crystal structures given a high-level user instruction. In this work, we formulate end-to-end language-to-structure generation as a multi-objective optimization problem, and propose Generative Hierarchical Materials Search (GenMS) for controllable generation of crystal structures. GenMS consists of (1) a language model that takes high-level natural language as input and generates intermediate textual information about a crystal (e.g., chemical formulae), and (2) a diffusion model that takes intermediate information as input and generates low-level continuous value crystal structures. GenMS additionally uses a graph neural network to predict properties (e.g., formation energy) from the generated crystal structures. During inference, GenMS leverages all three components to conduct a forward tree search over the space of possible structures. Experiments show that GenMS outperforms other alternatives both in satisfying user request and in generating low-energy structures. GenMS is able to generate complex structures such as double perovskites (or elpasolites), layered structures, and spinels, solely from natural language input.

Building embodied AI systems that can follow arbitrary language instructions in any 3D environment is a key challenge for creating general AI. Accomplishing this goal requires learning to ground language in perception and embodied actions, in order to accomplish complex tasks. The Scalable, Instructable, Multiworld Agent (SIMA) project tackles this by training agents to follow free-form instructions across a diverse range of virtual 3D environments, including curated research environments as well as open-ended, commercial video games. Our goal is to develop an instructable agent that can accomplish anything a human can do in any simulated 3D environment. Our approach focuses on language-driven generality while imposing minimal assumptions. Our agents interact with environments in real-time using a generic, human-like interface: the inputs are image observations and language instructions and the outputs are keyboard-and-mouse actions. This general approach is challenging, but it allows agents to ground language across many visually complex and semantically rich environments while also allowing us to readily run agents in new environments. In this paper we describe our motivation and goal, the initial progress we have made, and promising preliminary results on several diverse research environments and a variety of commercial video games.

The fundamental challenge in causal induction is to infer the underlying graph structure given observational and/or interventional data. Most existing causal induction algorithms operate by generating candidate graphs and evaluating them using either score-based methods (including continuous optimization) or independence tests. In our work, we instead treat the inference process as a black box and design a neural network architecture that learns the mapping from both observational and interventional data to graph structures via supervised training on synthetic graphs. The learned model generalizes to new synthetic graphs, is robust to train-test distribution shifts, and achieves state-of-the-art performance on naturalistic graphs for low sample complexity.

Recent applications of machine-learned normalizing flows to sampling in lattice field theory suggest that such methods may be able to mitigate critical slowing down and topological freezing. However, these demonstrations have been at the scale of toy models, and it remains to be determined whether they can be applied to state-of-the-art lattice quantum chromodynamics calculations. Assessing the viability of sampling algorithms for lattice field theory at scale has traditionally been accomplished using simple cost scaling laws, but as we discuss in this work, their utility is limited for flow-based approaches. We conclude that flow-based approaches to sampling are better thought of as a broad family of algorithms with different scaling properties, and that scalability must be assessed experimentally.

Accurately inferring Gene Regulatory Networks (GRNs) is a critical and challenging task in biology. GRNs model the activatory and inhibitory interactions between genes and are inherently causal in nature. To accurately identify GRNs, perturbational data is required. However, most GRN discovery methods only operate on observational data. Recent advances in neural network-based causal discovery methods have significantly improved causal discovery, including handling interventional data, improvements in performance and scalability. However, applying state-of-the-art (SOTA) causal discovery methods in biology poses challenges, such as noisy data and a large number of samples. Thus, adapting the causal discovery methods is necessary to handle these challenges. In this paper, we introduce DiscoGen, a neural network-based GRN discovery method that can denoise gene expression measurements and handle interventional data. We demonstrate that our model outperforms SOTA neural network-based causal discovery methods.

Sampling from known probability distributions is a ubiquitous task in computational science, underlying calculations in domains from linguistics to biology and physics. Generative machine-learning (ML) models have emerged as a promising tool in this space, building on the success of this approach in applications such as image, text and audio generation. Often, however, generative tasks in scientific domains have unique structures and features — such as complex symmetries and the requirement of exactness guarantees — that present both challenges and opportunities for ML. This Perspective outlines the advances in ML-based sampling motivated by lattice quantum field theory, in particular for the theory of quantum chromodynamics. Enabling calculations of the structure and interactions of matter from our most fundamental understanding of particle physics, lattice quantum chromodynamics is one of the main consumers of open-science supercomputing worldwide. The design of ML algorithms for this application faces profound challenges, including the necessity of scaling custom ML architectures to the largest supercomputers, but also promises immense benefits, and is spurring a wave of development in ML-based sampling more broadly. In lattice field theory, if this approach can realize its early promise it will be a transformative step towards first-principles physics calculations in particle, nuclear and condensed matter physics that are intractable with traditional approaches.

NeRF provides unparalleled fidelity of novel view synthesis: rendering a 3D scene from an arbitrary viewpoint. NeRF requires training on a large number of views that fully cover a scene, which limits its applicability. While these issues can be addressed by learning a prior over scenes in various forms, previous approaches have been either applied to overly simple scenes or struggling to render unobserved parts. We introduce Laser-NV: a generative model which achieves high modelling capacity, and which is based on a set-valued latent representation modelled by normalizing flows. Similarly to previous amortized approaches, Laser-NV learns structure from multiple scenes and is capable of fast, feed-forward inference from few views. To encourage higher rendering fidelity and consistency with observed views, Laser-NV further incorporates a geometry-informed attention mechanism over the observed views. Laser-NV further produces diverse and plausible completions of occluded parts of a scene while remaining consistent with observations. Laser-NV shows state-of-the-art novel-view synthesis quality when evaluated on ShapeNet and on a novel simulated City dataset, which features high uncertainty in the unobserved regions of the scene.

Machine learning methods based on normalizing flows have been shown to address important challenges, such as critical slowing-down and topological freezing, in the sampling of gauge field configurations in simple lattice field theories. A critical question is whether this success will translate to studies of QCD. This Proceedings presents a status update on advances in this area. In particular, it is illustrated how recently developed algorithmic components may be combined to construct flow-based sampling algorithms for QCD in four dimensions. The prospects and challenges for future use of this approach in at-scale applications are summarized.

The Option Keyboard (OK) was recently proposed as a method for transferring behavioral knowledge across tasks. OK transfers knowledge by adaptively combining subsets of known behaviors using Successor Features (SFs) and Generalized Policy Improvement (GPI). However, it relies on hand-designed state-features and task encodings which are cumbersome to design for every new environment. In this work, we propose the "Successor Features Keyboard" (SFK), which enables transfer with discovered state-features and task encodings. To enable discovery, we propose the "Categorical Successor Feature Approximator" (CSFA), a novel learning algorithm for estimating SFs while jointly discovering state-features and task encodings. With SFK and CSFA, we achieve the first demonstration of transfer with SFs in a challenging 3D environment where all the necessary representations are discovered. We first compare CSFA against other methods for approximating SFs and show that only CSFA discovers representations compatible with SF&GPI at this scale. We then compare SFK against transfer learning baselines and show that it transfers most quickly to long-horizon tasks.

Applications of normalizing flows to the sampling of field configurations in lattice gauge theory have so far been explored almost exclusively in two space-time dimensions. We report new algorithmic developments of gauge-equivariant flow architectures facilitating the generalization to higher-dimensional lattice geometries. Specifically, we discuss masked autoregressive transformations with tractable and unbiased Jacobian determinants, a key ingredient for scalable and asymptotically exact flow-based sampling algorithms. For concreteness, results from a proof-of-principle application to SU(3) lattice gauge theory in four space-time dimensions are reported.

This work presents gauge-equivariant architectures for flow-based sampling in fermionic lattice field theories using pseudofermions as stochastic estimators for the fermionic determinant. This is the default approach in state-of-the-art lattice field theory calculations, making this development critical to the practical application of flow models to theories such as QCD. Methods by which flow-based sampling approaches can be improved via standard techniques such as even/odd preconditioning and the Hasenbusch factorization are also outlined. Numerical demonstrations in two-dimensional U(1) and SU(3) gauge theories with $N_f=2$ flavors of fermions are provided.

Biological intelligence is remarkable in its ability to produce complex behavior in many diverse situations through data efficient, generalizable, and transferable skill acquisition. It is believed that learning “good” sensory representations is important for enabling this, however there is little agreement as to what a good representation should look like. In this review article we are going to argue that symmetry transformations are a fundamental principle that can guide our search for what makes a good representation. The idea that there exist transformations (symmetries) that affect some aspects of the system but not others, and their relationship to conserved quantities has become central in modern physics, resulting in a more unified theoretical framework and even ability to predict the existence of new particles. Recently, symmetries have started to gain prominence in machine learning too, resulting in more data efficient and generalizable algorithms that can mimic some of the complex behaviors produced by biological intelligence. Finally, first demonstrations of the importance of symmetry transformations for representation learning in the brain are starting to arise in neuroscience. Taken together, the overwhelming positive effect that symmetries bring to these disciplines suggest that they may be an important general framework that determines the structure of the universe, constrains the nature of natural tasks and consequently shapes both biological and artificial intelligence.

We propose Continual Repeated Annealed Flow Transport Monte Carlo (CRAFT), a method that combines a sequential Monte Carlo (SMC) sampler (itself a generalization of Annealed Importance Sampling) with variational inference using normalizing flows. The normalizing flows are directly trained to transport between annealing temperatures using a KL divergence for each transition. This optimization objective is itself estimated using the normalizing flow/SMC approximation. We show conceptually and using multiple empirical examples that CRAFT improves on Annealed Flow Transport Monte Carlo (Arbel et al., 2021), on which it builds and also on Markov chain Monte Carlo (MCMC) based Stochastic Normalizing Flows (Wu et al., 2020). By incorporating CRAFT within particle MCMC, we show that such learnt samplers can achieve impressively accurate results on a challenging lattice field theory example.

Recent results suggest that flow-based algorithms may provide efficient sampling of field distributions for lattice field theory applications, such as studies of quantum chromodynamics and the Schwinger model. In this work, we provide a numerical demonstration of robust flow-based sampling in the Schwinger model at the critical value of the fermion mass. In contrast, at the same parameters, conventional methods fail to sample all parts of configuration space, leading to severely underestimated uncertainties.

It is common practice in deep learning to represent a measurement of the world on a discrete grid, e.g. a 2D grid of pixels. However, the underlying signal represented by these measurements is often continuous, e.g. the scene depicted in an image. A powerful continuous alternative is then to represent these measurements using an implicit neural representation, a neural function trained to output the appropriate measurement value for any input spatial location. In this paper, we take this idea to its next level: what would it take to perform deep learning on these functions instead, treating them as data? In this context we refer to the data as functa, and propose a framework for deep learning on functa. This view presents a number of challenges around efficient conversion from data to functa, compact representation of functa, and effectively solving downstream tasks on functa. We outline a recipe to overcome these challenges and apply it to a wide range of data modalities including images, 3D shapes, neural radiance fields (NeRF) and data on manifolds. We demonstrate that this approach has various compelling properties across data modalities, in particular on the canonical tasks of generative modeling, data imputation, novel view synthesis and classification. Code: https://github.com/deepmind/functa

We develop a flow-based sampling algorithm for $SU(N)$ lattice gauge theories that is gauge-invariant by construction. Our key contribution is constructing a class of flows on an $SU(N)$ variable (or on a $U(N)$ variable by a simple alternative) that respect matrix conjugation symmetry. We apply this technique to sample distributions of single $SU(N)$ variables and to construct flow-based samplers for $SU(2)$ and $SU(3)$ lattice gauge theory in two dimensions.

We propose NeRF-VAE, a 3D scene generative model that incorporates geometric structure via NeRF and differentiable volume rendering. In contrast to NeRF, our model takes into account shared structure across scenes, and is able to infer the structure of a novel scene -- without the need to re-train -- using amortized inference. NeRF-VAE's explicit 3D rendering process further contrasts previous generative models with convolution-based rendering which lacks geometric structure. Our model is a VAE that learns a distribution over radiance fields by conditioning them on a latent scene representation. We show that, once trained, NeRF-VAE is able to infer and render geometrically-consistent scenes from previously unseen 3D environments using very few input images. We further demonstrate that NeRF-VAE generalizes well to out-of-distribution cameras, while convolutional models do not. Finally, we introduce and study an attention-based conditioning mechanism of NeRF-VAE's decoder, which improves model performance.