A key metric to determine which gradient estimator is effective is thevariance of the gradient estimator,V[ˆg].

While existing automatic differentiation (AD) frameworks allow flexibly composing model architectures, theydonotprovide thesame flexibility forcomposing learning algorithms--everything has to be implemented in terms of backpropagation.

In two layer networks, we show how feature learning can dynamically reduce the variance of the final tangent kernel and final network predictions.

Many problems in science and engineering involve time-dependent, high dimensional datasets arising from complex physical processes, which are costly to simulate. In this work, we propose WeldNet: Windowed Encoders for Learning Dynamics, a data-driven nonlinear model reduction framework to build a low-dimensional surrogate model for complex evolution systems. Given time-dependent training data, we split the time domain into multiple overlapping windows, within which nonlinear dimension reduction is performed by auto-encoders to capture latent codes. Once a low-dimensional representation of the data is learned, a propagator network is trained to capture the evolution of the latent codes in each window, and a transcoder is trained to connect the latent codes between adjacent windows. The proposed windowed decomposition significantly simplifies propagator training by breaking long-horizon dynamics into multiple short, manageable segments, while the transcoders ensure consistency across windows. In addition to the algorithmic framework, we develop a mathematical theory establishing the representation power of WeldNet under the manifold hypothesis, justifying the success of nonlinear model reduction via deep autoencoder-based architectures. Our numerical experiments on various differential equations indicate that WeldNet can capture nonlinear latent structures and their underlying dynamics, outperforming both traditional projection-based approaches and recently developed nonlinear model reduction methods.

Simulating the long-timescale dynamics of biomolecules is a central challenge in computational science. While enhanced sampling methods can accelerate these simulations, they rely on pre-defined collective variables that are often difficult to identify, restricting their ability to model complex switching mechanisms between metastable states. A recent generative model, LD-FPG, demonstrated that this problem could be bypassed by learning to sample the static equilibrium ensemble as all-atom deformations from a reference structure, establishing a powerful method for all-atom ensemble generation. However, while this approach successfully captures a system's probable conformations, it does not model the temporal evolution between them. We introduce the Graph Latent Dynamics Propagator (GLDP), a modular component for simulating dynamics within the learned latent space of LD-FPG. We then compare three classes of propagators: (i) score-guided Langevin dynamics, (ii) Koopman-based linear operators, and (iii) autoregressive neural networks. Within a unified encoder-propagator-decoder framework, we evaluate long-horizon stability, backbone and side-chain ensemble fidelity, and temporal kinetics via TICA. Benchmarks on systems ranging from small peptides to mixed-topology proteins and large GPCRs reveal that autoregressive neural networks deliver the most robust long rollouts and coherent physical timescales; score-guided Langevin best recovers side-chain thermodynamics when the score is well learned; and Koopman provides an interpretable, lightweight baseline that tends to damp fluctuations. These results clarify the trade-offs among propagators and offer practical guidance for latent-space simulators of all-atom protein dynamics.

High-dimensional non-convex loss landscapes play a central role in the theory of Machine Learning. Gaining insight into how these landscapes interact with gradient-based optimization methods, even in relatively simple models, can shed light on this enigmatic feature of neural networks. In this work, we will focus on a prototypical simple learning problem, which generalizes the Phase Retrieval inference problem by allowing the exploration of overparametrized settings. Using techniques from field theory, we analyze the spectrum of the Hessian at initialization and identify a Baik-Ben Arous-Péché (BBP) transition in the amount of data that separates regimes where the initialization is informative or uninformative about a planted signal of a teacher-student setup. Crucially, we demonstrate how overparameterization can bend the loss landscape, shifting the transition point, even reaching the information-theoretic weak-recovery threshold in the large overparameterization limit, while also altering its qualitative nature. We distinguish between continuous and discontinuous BBP transitions and support our analytical predictions with simulations, examining how they compare to the finite-N behavior. In the case of discontinuous BBP transitions strong finite-N corrections allow the retrieval of information at a signal-to-noise ratio (SNR) smaller than the predicted BBP transition. In these cases we provide estimates for a new lower SNR threshold that marks the point at which initialization becomes entirely uninformative.

We introduce ZykovColor, a novel SAT-based algorithm to solve the graph coloring problem working on top of an encoding that mimics the Zykov tree. Our method is based on an approach of Hébrard and Katsirelos (2020) that employs a propagator to enforce transitivity constraints, incorporate lower bounds for search tree pruning, and enable inferred propagations. We leverage the recently introduced IPASIR-UP interface for CaDiCaL to implement these techniques with a SAT solver. Furthermore, we propose new features that take advantage of the underlying SAT solver. These include modifying the integrated decision strategy with vertex domination hints and using incremental bottom-up search that allows to reuse learned clauses from previous calls. Additionally, we integrate a more effective clique computation and an algorithm for computing the fractional chromatic number to improve the lower bounds used for pruning during the search. We validate the effectiveness of each new feature through an experimental analysis. ZykovColor outperforms other state-of-the-art graph coloring implementations on the DIMACS benchmark set. Further experiments on random Erdős-Rényi graphs show that our new approach matches or outperforms state-of-the-art SAT-based methods for both very sparse and highly dense graphs. We give an additional configuration of ZykovColor that dominates other SAT-based methods on the Erdős-Rényi graphs.

In two layer networks, we show how feature learning can dynamically reduce the variance of the final tangent kernel and final network predictions.