Score-based generative models require guidance in order to generate plausible, on-manifold samples. The most popular guidance method, Classifier-Free Guidance (CFG), is only applicable in settings with labeled data and requires training an additional unconditional score-based model. More recently, Auto-Guidance adopts a smaller, less capable version of the original model to guide generation. While each method effectively promotes the fidelity of generated data, each requires labeled data or the training of additional models, making it challenging to guide score-based models when (labeled) training data are not available or training new models is not feasible. We make the surprising discovery that the positive curvature of log density estimates in saddle regions provides strong guidance for score-based models. Motivated by this, we develop saddle-free guidance (SFG) which maintains estimates of maximal positive curvature of the log density to guide individual score-based models. SFG has the same computational cost of classifier-free guidance, does not require additional training, and works with off-the-shelf diffusion and flow matching models. Our experiments indicate that SFG achieves state-of-the-art FID and FD-DINOv2 metrics in single-model unconditional ImageNet-512 generation. When SFG is combined with Auto-Guidance, its unconditional samples achieve general state-of-the-art in FD-DINOv2 score. Our experiments with FLUX.1-dev and Stable Diffusion v3.5 indicate that SFG boosts the diversity of output images compared to CFG while maintaining excellent prompt adherence and image fidelity.

The Jacobi metric introduced in mathematical physics can be used to analyze Hamiltonian Monte Carlo (HMC).

The Jacobi metric introduced in mathematical physics can be used to analyze Hamiltonian Monte Carlo (HMC).

The second-order properties of the training loss have a massive impact on the optimization dynamics of deep learning models. Fort & Scherlis (2019) discovered that a high positive curvature and local convexity of the loss Hessian are associated with highly trainable initial points located in a region coined the "Goldilocks zone". Only a handful of subsequent studies touched upon this relationship, so it remains largely unexplained. In this paper, we present a rigorous and comprehensive analysis of the Goldilocks zone for homogeneous neural networks. In particular, we derive the fundamental condition resulting in non-zero positive curvature of the loss Hessian and argue that it is only incidentally related to the initialization norm, contrary to prior beliefs. Further, we relate high positive curvature to model confidence, low initial loss, and a previously unknown type of vanishing cross-entropy loss gradient. To understand the importance of positive curvature for trainability of deep networks, we optimize both fully-connected and convolutional architectures outside the Goldilocks zone and analyze the emergent behaviors. We find that strong model performance is not necessarily aligned with the Goldilocks zone, which questions the practical significance of this concept.

Interest has been rising lately towards methods representing data in non-Euclidean spaces, e.g. hyperbolic or spherical, that provide specific inductive biases useful for certain real-world data properties, e.g. scale-free, hierarchical or cyclical. However, the popular graph neural networks are currently limited in modeling data only via Euclidean geometry and associated vector space operations. Here, we bridge this gap by proposing mathematically grounded generalizations of graph convolutional networks (GCN) to (products of) constant curvature spaces. We do this by i) introducing a unified formalism that can interpolate smoothly between all geometries of constant curvature, ii) leveraging gyro-barycentric coordinates that generalize the classic Euclidean concept of the center of mass. Our class of models smoothly recover their Euclidean counterparts when the curvature goes to zero from either side. Empirically, we outperform Euclidean GCNs in the tasks of node classification and distortion minimization for symbolic data exhibiting non-Euclidean behavior, according to their discrete curvature.

The loss function of deep networks is known to be non-convex but the precise nature of this nonconvexity is still an active area of research. In this work, we study the loss landscape of deep networks through the eigendecompositions of their Hessian matrix. In particular, we examine how important the negative eigenvalues are and the benefits one can observe in handling them appropriately.

We explore the loss landscape of fully-connected neural networks using random, low-dimensional hyperplanes and hyperspheres. Evaluating the Hessian, $H$, of the loss function on these hypersurfaces, we observe 1) an unusual excess of the number of positive eigenvalues of $H$, and 2) a large value of $\mathrm{Tr}(H) / |H|$ at a well defined range of configuration space radii, corresponding to a thick, hollow, spherical shell we refer to as the \textit{Goldilocks zone}. We observe this effect for fully-connected neural networks over a range of network widths and depths on MNIST and CIFAR-10 with the $\mathrm{ReLU}$ non-linearity. The effect is not observed for the $\tanh$ non-linearity. Using our observations, we demonstrate a close connection between the Goldilocks zone, measures of local convexity/prevalence of positive curvature, and the suitability of a network initialization. We show that the high and stable accuracy reached when optimizing on random, low-dimensional hypersurfaces is directly related to the overlap between the hypersurface and the Goldilocks zone. We note that common initialization techniques initialize neural networks in this particular region of unusually high convexity, and offer a geometric intuition for their success. We take steps towards an analytic description of the general features of the loss function geometry, exploring its anisotropy and strong radial dependence. We support our theoretical results with experiments. Furthermore, we demonstrate that initializing a neural network at a number of points and selecting for high measures of local convexity such as $\mathrm{Tr}(H) / |H|$, number of positive eigenvalues of $H$, or low initial loss, leads to statistically significantly faster training on MNIST. Based on our observations, we hypothesize that the Goldilocks zone contains a high density of suitable initialization configurations.

The Jacobi metric introduced in mathematical physics can be used to analyze Hamiltonian Monte Carlo (HMC). In a geometrical setting, each step of HMC corresponds to a geodesic on a Riemannian manifold with a Jacobi metric. Our calculation of the sectional curvature of this HMC manifold allows us to see that it is positive in cases such as sampling from a high dimensional multivariate Gaussian. We show that positive curvature can be used to prove theoretical concentration results for HMC Markov chains.