Condition Number

Vision-Language Models (VLMs) achieve outstanding performance, yet their huge model size severely hinders deployment on edge devices with limited resources. As an efficient model compression technique, vector quantization (VQ) excels in ultra-low-bit representation, which maps model weights to discrete codewords in a compact codebook to cut memory consumption and transmission overhead while preserving model capability. Direct VQ application to VLMs still has two core limitations. First, cross-modality weight distribution differences brought by visual and textual inputs cannot be well fitted by a single unified codebook. Second, current second-order error compensation ignores first-order gradient information, causing weight deviation from pre-trained optimal states, gradient drift and biased compensation results. This work proposes MGVQ, a novel vector quantization framework integrating multi-dimensional sensitivity perception and gradient-Hessian fusion. It consists of two core modules: sensitivity-guided structured mixed-precision quantization dynamically assigns different bit-widths according to channel sensitivity via combined global and local sensitivity analysis for refined resource allocation; gradient-aware second-order error compensation embeds first-order gradients into error correction, and adopts Kronecker and Block-LDL decomposition to ensure low computational cost. Extensive experiments on mainstream VLMs including LLaVA-onevision, InternVL2 and Qwen2-VL verify the effectiveness of MGVQ. In 2-bit quantization settings, MGVQ surpasses existing advanced post-training quantization methods significantly, achieving a maximum accuracy improvement of 4.9 points (71.4% vs 67.0% on InternVL2-26B). The proposed method realizes stable and efficient ultra-low-bit VLM quantization, greatly promoting the practical deployment of multimodal large models in resource-limited environments.

Gated Linear Units (GLU) and their variants are widely adopted in modern open-source large language model architectures and consistently outperform their non-gated counterparts, yet the underlying reasons for this advantage remain unclear. In this work, we study GLU by analyzing two-layer networks in the neural tangent kernel (NTK) regime. Our analysis reveals that the GLU structure reshapes the NTK spectrum, leading to a smaller condition number and a more compact eigenvalue distribution. Building on this finding, we further analyze the resulting training dynamics and show how the reshaped spectrum leads to faster convergence of GLU models, including a characteristic loss-crossing phenomenon observed between GLU and non-GLU models. Finally, we empirically observe that GLU has limited impact in reducing the generalization gap on various models, including ViT and GPT-2, suggesting that its primary benefit lies in accelerating optimization rather than reducing the generalization gap. The code is available at: https://github.com/Zemdalk/GLU-NTK.

This work proposes a pixel-classification approach for vessel segmentation in x-ray angiograms. The proposal uses textural features such as anisotropic diffusion, features based on the Hessian matrix, mathematical morphology and statistics. These features are extracted from the neighborhood of each pixel. The approach also uses the ELEMENT methodology, which consists of creating a pixel-classification controlled by region-growing where the result of the classification affects further classifications of pixels. The Random Forests classifier is used to predict whether the pixel belongs to the vessel structure. The approach achieved the best accuracy in the literature (95.48%) outperforming unsupervised state-of-the-art approaches.

Recently, residual reconstruction-based model quantization methods have achieved promising performance in low-bit post-training quantization (PTQ) by introducing cross-layer residuals to reduce error accumulated from previous layers.However, these residuals may also introduce additional bias arising from the Hessian-approximation (HA) assumption underlying reconstruction-based PTQ, leading to suboptimal quantization performance.In this work, we analyze that multiplying the residual term by a scaling coefficient provides a direct way to mitigate the HA bias associated with residual strength, while preserving accumulated-error correction. More importantly, we observe that this trade-off is module-dependent, making a single global residual strength insufficient to balance effective correction and residual-related bias across modules.Based on these observations, we propose Module-Adaptive Residual Reconstruction (MARR), which assigns a module-specific scaling coefficient to adaptively balance accumulated-error correction and residual-related HA bias for each module.To avoid expensive per-module coefficient search and obtain a stable coefficient estimate, we design a Proportional-Integral-Derivative (PID)-based adaptive update strategy that uses reconstruction error as feedback to progressively refine this coefficient. Experiments on several typical large language models (LLMs) and vision transformers (ViTs) demonstrate the effectiveness of MARR under low-bit quantization (less than or equal to 4-bit), achieving up to 20.2% performance gains on LLMs and up to 4.6% relative gains on ViTs over the residual reconstruction state-of-the-art methods.Code will be made publicly available upon acceptance.

Quantization-aware training (QAT) is widely adopted to quantize language models by training full-precision weights using gradients from the quantized model. The main bottleneck is its slow convergence and early performance plateau, particularly below 4-bit-widths. While this problem has been observed in prior work, its precise cause remains unclear. In this paper, we analyze the convergence of QAT by estimating the spectrum of the loss-surface Hessians. We find that the weights converge to flat regions around saddle points, where a large fraction of the Hessian eigenvalues are both positive and negative. During training, an increasing fraction of Hessian eigenvalues concentrates around zero, whose magnitude decreases. At lower bit-widths, the magnitude of eigenvalues in the Hessian spectrum is significantly smaller. To mitigate these issues, we propose an algorithm called WinQ to accelerate QAT, which involves: (1) periodically resetting weights to the linear interpolation of full-precision and quantized weights, reducing the distance to the quantization grid and increasing eigenvalue magnitude, and (2) computing gradients of noise-injected weights to regularize the Hessian. Extensive experiments show that WinQ accelerates QAT by up to 4 times across various quantization methods and models. Under the same training cost, WinQ improves state-of-the-art sub-4-bit quantization by up to 8.8%. These results are consistent across 16 settings with different language models, quantization methods, and bit widths.

We address the discounted reward setting in reinforcement learning (RL). To mitigate the value approximation challenges in policy gradient methods, actor-critic approaches have been developed and are known to converge to stationary points under suitable assumptions. However, these methods rely on first-order updates. In contrast, second-order optimization provides principled curvature-aware updates that are proven to accelerate convergence, but its application in RL is limited by the computational complexity of Hessian estimation. In this work, we analyze second-order approximations for the actor update that leverage the full curvature information of the objective as much as possible. A stable approximation requires treating the action-value function as locally constant with respect to policy parameters, which does not generally hold in policy gradient methods. We show that this approximation becomes well-justified under a two-timescale actor-critic framework, where the critic evolves on a faster timescale and can be treated as quasi-stationary during actor updates. Building on this insight, we formulate a second-order actor-critic method for the discounted reward setting that leverages Hessian-vector product (HVP) computations, resulting in a computationally efficient and stable second-order update.

Coarse-grained (CG) molecular dynamics enables simulations of atomic systems such as biomolecules at timescales inaccessible to all-atom (AA) methods, but existing CG neural potentials trained via force matching capture only the gradient of the free-energy surface, leaving its curvature unconstrained. We introduce a framework that augments force matching with stochastic Hessian-vector product (HVP) matching, instilling second-order curvature information into CG potentials without constructing the full Hessian. We derive a decomposition of the target CG Hessian into a model-independent projected AA Hessian, precomputed once before training, and a model-dependent covariance correction computed online at negligible cost. We construct an unbiased stochastic estimator of the Hessian-matching objective by using random probe vectors. We evaluate our method by comparing against force matching on a benchmark of nine fast-folding proteins unseen during training. HVP matching outperforms plain force matching on 8 of 9 proteins on slow-mode metrics, with reductions of up to 85% in the Kullback--Leibler divergence between the CG and reference distributions along the slowest collective mode of the largest protein. Our results demonstrate that higher-order physical supervision is a practical path to more accurate and transferable CG potentials for biomolecular simulation.

Although the Laplace approximation offers a simple route to uncertainty quantification in deep neural networks, its reliance on inverting large Hessian matrices has motivated a range of computationally feasible low-dimensional or sparse approximations. A prominent class of such methods - sub-network Laplace approximations, constructs surrogates by restricting attention to a small subset of parameters. Existing approaches in this family typically rely on diagonal, layer-wise, or other architectural heuristics for subset selection, which ignore cross-parameter interactions and lack formal optimality guarantees. In this paper, we provide a rigorous theoretical analysis of the sub-network Laplace paradigm. We prove that all sub-network Laplace methods systematically underestimate the predictive variance of the full Laplace posterior, and that this bias decreases monotonically as the retained sub-matrix expands. Leveraging this insight, we propose two principled, analytically grounded sub-network Hessian approximations: \textit{Gradient-Laplace} selects parameters with the largest average squared gradients of the model output with respect to the parameters over a reference dataset; while \textit{Greedy-Laplace} iteratively refines this selection by accounting for off-diagonal interactions in the precision matrix. We establish theoretical guarantees characterizing their optimality properties and show that Gradient-Laplace provably outperforms existing heuristic approaches. Extensive numerical studies across diverse settings indicate that these methods perform strongly relative to existing benchmarks.

The Hessian spectrum of trained deep networks exhibits a characteristic structure: a continuous bulk of near-zero eigenvalues and a small number of large outlier eigenvalues (spikes), confirming the relevance of Random Matrix Theory in deep learning. The spike count matches the number of classes minus one. While prior work has described this structure, no method has exploited it operationally to improve classification performance. We propose Hessian Surgery, a post-hoc optimization method that directly perturbs model weights along spike eigenvectors to rebalance per-class accuracy without retraining. We introduce (i) a spike-class sensitivity matrix that quantifies the directional derivative of each class's accuracy along each spike eigenvector, (ii) a constrained optimization of perturbation coefficients that targets weak classes while preserving strong ones, and (iii) an adaptive amplitude control that raises or lowers the perturbation budget based on iteration-level improvement signals. We obtain encouraging results on CIFAR-10 and ISIC-2019 on both balanced accuracy and standard deviation.

Semi-structured sparsity provides a practical path to accelerate large language models (LLMs) with native hardware support, but post-training semi-structured pruning often suffers from substantial quality degradation due to strong structural coupling. Existing methods rely on large-scale sparse retraining to recover accuracy, resulting in high computational cost. We propose SparseForge, a post-training framework that improves recovery efficiency by directly optimizing the sparsity mask rather than scaling up retraining tokens. SparseForge combines Hessian-aware importance estimation with progressive annealing of soft masks into hardware-executable structured sparsity, enabling stable and efficient sparse recovery. On LLaMA-2-7B under 2:4 sparsity, SparseForge achieves 57.27% average zero-shot accuracy with only $\textbf{5B}$ retraining tokens, surpassing the dense model's 56.43% accuracy and approaching the 57.52% result of a state-of-the-art method using $\textbf{40B}$ tokens. Such improvements on the accuracy-efficiency trade-off from SparseForge are shown to be consistent across model families.

Communication Dynamics Neural Networks (CDNNs) apply the circulant-spectral machinery of the Communication Dynamics framework to neural-network layer design. We introduce CDLinear, a block-circulant linear layer with block size B = 2l + 1 that uses 1/B the parameters of a dense layer with the same input and output dimensions. The construction gives an explicit Fourier-domain diagnostic for optimization: for mean-squared loss, the weight Hessian is diagonalized by the discrete Fourier transform, with eigenvalues determined directly by the Fourier spectrum of the input blocks. Under input pre-whitening, the population Hessian condition number is exactly 1, and the empirical condition number is bounded by 1 + O(sqrt(B/N)) for N samples. We implement CDLinear in pure NumPy with hand-derived backward passes and verify gradients by finite differences. On the 8x8 MNIST digits benchmark, across three random seeds, a CDLinear MLP with B = 4 reaches 97.50% +/- 0.23% test accuracy using 2,380 parameters, compared with 98.15% +/- 0.47% for a dense baseline using 8,970 parameters. This gives a 3.8x parameter reduction at a 0.65% accuracy cost. The CD-MLP's mean Hessian condition number is 1.9e4, about 310x smaller than the dense baseline's 5.9e6. We position CDLinear as a special case of structured matrix neural-network layers, with the main contributions being a closed-form Hessian-spectrum diagnostic, a principled discrete sequence of block multiplicities, and an explicit conditioning analysis. We also release a reference PyTorch implementation integrating CDLinear into a DeepSeek-V3-style mixture-of-experts transformer for future large-scale benchmarks.

Fast prototyping of new SE(3) estimation objectives remains awkward in practice. Modern Lie-group frameworks -- GTSAM, manif, Sophus, SymForce, Ceres -- target first-order workloads through different code-generation and automatic-differentiation strategies, each optimized for a particular seam between hand-derived geometry and generic differentiation. The remaining gap is a compact, AD-safe path from these first-order primitives to exact Hessians, observed-information matrices, and higher-order derivative tensors: the quantities needed for exact Newton steps, observed-information covariance estimates, and covariance correction. This paper presents a hybrid analytical/AD recipe for SE(3) negative log-likelihoods. The practitioner writes the NLL gradient once, generic over a scalar type, and places the analytical/AD seam at the point-action interface y = Tx. Closed-form Lie-group Jacobians are used up to this interface; AD is applied only beyond it. The same source is then instantiated with ordinary floating-point scalars for gradients, vector-seeded dual numbers for exact Hessians in a single forward-mode pass, and nested dual numbers for higher-order derivative tensors. On a representative 6-DoF, 5-landmark SE(3) NLL, the advocated seeded-Hessian path is approximately 5x faster than finite-differencing the AD gradient on this benchmark while matching a nested-AD oracle to machine precision. The implementation adds roughly 70 lines of analytical-Jacobian code over an AD-only baseline. We also identify and fix a removable singularity in the standard SO(3)/SE(3) scalar basis that would otherwise produce NaNs at the origin under seeded AD, and we audit which Lie-group derivative tensors require this stabilized basis. The result is a practical path from rapidly written SE(3) objectives to exact higher-order derivatives, with predictable runtime and no finite-difference tuning.

The escalating data scale in High-Energy Physics (HEP) fuels a growing aspiration for higher analytical efficiency. While Large Language Models (LLMs) offer a path toward automation via agentic AI, they struggle with complex scientific workflows that require deep domain knowledge and are tightly coupled to experiment-specific codebases. To address this, we introduce a methodology centered on HepScript, a dual-use Domain-Specific Language (DSL) for HEP data analysis workflows. HepScript serves as a shared formal interface, abstracting HEP analysis logic into a constrained syntax that is both intuitive for human experts and reliably generable by AI agents. First developed for the Beijing Spectrometer III (BESIII) experiment, HepScript hides the complexity of the underlying software stack, translating high-level analysis intent into low-level, production-ready code. In our case studies, this abstraction reduces the required human-written code by 93%. Crucially, HepScript's constrained grammar defines a tractable action space, enabling AI agents to autonomously generate executable specifications for core analysis stages directly from published literature with a 95% success rate. Our work demonstrates a scalable pathway toward human-AI collaborative systems, where a formally specified DSL acts as an unambiguous translation layer between human expertise, AI automation, and production environment, rendering previously intractable automation problems solvable.

While diffusion models enable new approaches for estimating Local Intrinsic Dimension (LID), existing methods fail in high-dimensional spaces where noise from vast normal directions overwhelms the tangent signal. We propose Local Hessian Spectral Dimension (LHSD), which resolves this by applying spectral filtering to the log-density Hessian, explicitly cutting off large eigenvalues associated with normal directions to count zero-curvature tangent directions. Implemented using Stochastic Lanczos Quadrature (SLQ), LHSD avoids full Hessian construction, achieving linear scalability with dimension $D$. Experiments on synthetic and real data confirm LHSD's superior robustness and its utility in detecting memorization in large-scale diffusion models. The code is available at github.com/geosada/LHSD

In this paper, we introduce the Quasi-Quadratic Gradient (QQG), a novel search direction designed to accelerate the BFGS method within the quasi-Newton framework. By defining the QQG as the product of the inverse Hessian approximation and the current gradient, we explicitly leverage local second-order curvature to rectify the search path. Theoretical analysis and empirical results demonstrate that our approach significantly outperforms vanilla BFGS in convergence speed while maintaining computational efficiency.

We study online inference and asymptotic covariance estimation for the stochastic gradient descent (SGD) algorithm. While classical methods (such as plug-in and batch-means estimators) are available, they either require inaccessible second-order (Hessian) information or suffer from slow convergence. To address these challenges, we propose a novel, fully online de-biased covariance estimator that eliminates the need for second-order derivatives while significantly improving estimation accuracy. Our method employs a bias-reduction technique to achieve a convergence rate of $n^{(α-1)/2} \sqrt{\log n}$, outperforming existing Hessian-free alternatives.

When training neural networks with full-batch gradient descent (GD) and step size $η$, the largest eigenvalue of the Hessian -- the sharpness $S(\boldsymbolθ)$ -- rises to $2/η$ and hovers there, a phenomenon termed the Edge of Stability (EoS). \citet{damian2023selfstab} showed that this behavior is explained by a self-stabilization mechanism driven by third-order structure of the loss, and that GD implicitly follows projected gradient descent (PGD) on the constraint $S(\boldsymbolθ)\leq 2/η$. For mini-batch stochastic gradient descent (SGD), the sharpness stabilizes below $2/η$, with the gap widening as the batch size decreases; yet no theoretical explanation exists for this suppression. We introduce stochastic self-stabilization, extending the self-stabilization framework to SGD. Our key insight is that gradient noise injects variance into the oscillatory dynamics along the top Hessian eigenvector, strengthening the cubic sharpness-reducing force and shifting the equilibrium below $2/η$. Following the approach of \citet{damian2023selfstab}, we define stochastic predicted dynamics relative to a moving projected gradient descent trajectory and prove a stochastic coupling theorem that bounds the deviation of SGD from these predictions. We derive a closed-form equilibrium sharpness gap: $ΔS = ηβσ_{\boldsymbol{u}}^{2}/(4α)$, where $α$ is the progressive sharpening rate, $β$ is the self-stabilization strength, and $σ_{ \boldsymbol{u}}^{2}$ is the gradient noise variance projected onto the top eigenvector. This formula predicts that smaller batch sizes yield flatter solutions and recovers GD when the batch equals the full dataset.

Full-batch gradient descent on neural networks drives the largest Hessian eigenvalue to the threshold $2/η$, where $η$ is the learning rate. This phenomenon, the Edge of Stability, has resisted a unified explanation: existing accounts establish self-regulation near the edge but do not explain why the trajectory is forced toward $2/η$ from arbitrary initialization. We introduce the edge coupling, a functional on consecutive iterate pairs whose coefficient is uniquely fixed by the gradient-descent update. Differencing its criticality condition yields a step recurrence with stability boundary $2/η$, and a second-order expansion yields a loss-change formula whose telescoping sum forces curvature toward $2/η$. The two formulas involve different Hessian averages, but the mean value theorem localizes each to the true Hessian at an interior point of the step segment, yielding exact forcing of the Hessian eigenvalue with no gap. Setting both gradients of the edge coupling to zero classifies fixed points and period-two orbits; near a fixed point, the problem reduces to a function of the half-amplitude alone, which determines which directions support period-two orbits and on which side of the critical learning rate they appear.

We develop interconnections between the complex normalizing flow for data drawn from Borel probability measures on the twofold realification of the complex manifold and a nonlinear flow nearly Kähler-Ricci. The complex normalizing flow relates the initial and target realified densities under the complex change of variables, necessitating the log determinant of the ensemble of Wirtinger Jacobians. The Ricci curvature of a Kähler manifold is the second order mixed Wirtinger partial derivative of the log of the local density of the volume form. Therefore, we reconcile these two facts by drawing forth the connection that the log determinant used in the complex normalizing flow matches a Ricci curvature term under differentiation and conditions. The log density under the normalizing flow is kindred to a spatial information metric under an augmented Jacobian and a Bayesian perspective to the parameter, thus under the continuum limit the log likelihood matches a Fisher metric, or more closely a Kähler cross-entropy Hessian. This recovers a Kähler-Ricci flow variation up to a time derivative and expectation, or an average-valued Kähler-Einstein flow. Using this framework, we establish other relevant results, attempting to bridge the statistical and ordinary behaviors of the complex normalizing flow to the geometric features of our derived Kähler flow.

Zeroth-order (ZO) methods are widely used when gradients are unavailable or prohibitively expensive, including black-box learning and memory-efficient fine-tuning of large models, yet their optimization dynamics in deep learning remain underexplored. In this work, we provide an explicit step size condition that exactly captures the (mean-square) linear stability of a family of ZO methods based on the standard two-point estimator. Our characterization reveals a sharp contrast with first-order (FO) methods: whereas FO stability is governed solely by the largest Hessian eigenvalue, mean-square stability of ZO methods depends on the entire Hessian spectrum. Since computing the full Hessian spectrum is infeasible in practical neural network training, we further derive tractable stability bounds that depend only on the largest eigenvalue and the Hessian trace. Empirically, we find that full-batch ZO methods operate at the edge of stability: ZO-GD, ZO-GDM, and ZO-Adam consistently stabilize near the predicted stability boundary across a range of deep learning training problems. Our results highlight an implicit regularization effect specific to ZO methods, where large step sizes primarily regularize the Hessian trace, whereas in FO methods they regularize the top eigenvalue.

Large Language Models (LLMs) are widely used across many domains, but their scale makes deployment challenging. Post-Training Quantization (PTQ) reduces memory footprint without retraining by leveraging a small calibration set. Recent Hessian-based PTQ methods compensate quantization error via cross-channel dependencies, but such approaches degrade at low bit-widths due to noisy curvature estimates from limited calibration data. We propose DASH-Q, a robust PTQ framework using diagonal Hessian approximation and iterative weighted least squares. By discarding noise-prone dependencies, DASH-Q filters sampling noise while prioritizing the preservation of salient feature power. We outperform other PTQ baselines in ultra low-bit regime, improving zero-shot accuracy by 7.01% on average and up to 14.01% over the strongest baselines across five baseline LLM models, while showing robust and stable performance with very small calibration data.

In this paper, we propose a fast method for estimating the condition number of sparse matrices using graph neural networks (GNNs). For efficient deployment of GNNs, we introduce a graph feature construction with $\mathrm{O}(\mathrm{nnz} + n)$ complexity, where $\mathrm{nnz}$ is the number of non-zero elements in the matrix and $n$ denotes the matrix dimension. We propose two schemes for estimating the matrix condition number using GNNs; one follows by decomposing the condition number and predicts the relatively more computationally intensive part $\|\mathbf{A}^{-1}\|$, without explicitly forming the inverse, while the other is to predict the whole condition number $κ$. Our approach can be extended to an arbitrary norm. Extensive experiments are conducted for the estimation of the 1-norm and 2-norm condition numbers, which show that our method achieves a significant speedup over the traditional numerical estimation methods. Our software for GNN condition number estimator is made publicly available at https://github.com/inEXASCALE/sparse-kappa.

Solving high-dimensional Fokker-Planck (FP) equations remains a challenging problem in computational physics and stochastic dynamics, due to the curse of dimensionality, unbounded domains, and complex probability landscapes. In this work, we propose an adaptive probability flow residual minimization (A-PFRM) method for this problem. The second-order FP equation is reformulated as an equivalent first-order continuity equation associated with the probability flow ordinary differential equation, based on which a loss function is constructed to train neural network approximations without Hessian computation. To further improve the computational efficiency, the Hutchinson trace estimator is applied to compute the divergence in the corresponding score function, such that the training time can be dimension-independent on GPUs. Adaptive sampling strategies are employed to generate the collocation points, and our analysis shows that the Kullback-Leibler divergence between our A-PFRM approximation and the exact solution is bounded by the residual loss weighted by the estimated density function. Numerical experiments are presented to demonstrate the performance of A-PFRM, which include Ornstein-Uhlenbeck (OU) processes problems, Brownian motions with time-varying diffusion, and Geometric OU processes featuring non-Gaussian solutions up to one hundred dimensions.

Bilevel optimization minimizes an objective function, defined by an upper-level problem whose feasible region is the solution of a lower-level problem. We study the oracle complexity of finding an $ε$-stationary point with first-order methods when the upper-level problem is nonconvex, and the lower-level problem is strongly convex. Recent works (Ji et al., ICML 2021; Arbel and Mairal, ICLR 2022; Chen et al., JMLR 2025) achieve a $\tilde{\mathcal{O}}(\bar κ_y^4 ε^{-2})$ upper bound that is near-optimal in $ε$, which can be reduced to $\tilde{\mathcal{O}}(\bar κ_y^{7/2} ε^{-2})$ by a naive application of Nesterov acceleration in the inner loop, where $\bar κ_y$ is the global condition number. However, the optimal dependency on the condition number is unknown. In this work, we establish a new $Ω(κ_y^{5/2} ε^{-2})$ lower bound, where $κ_y < \bar κ_y$ is the lower-level condition number that is of the same order as $\bar κ_y$ when the smoothness constants are $\mathcal{O}(1)$. Our lower bound establishes the first provable gap in terms of condition number dependency between bilevel problems and minimax problems in this setup. Our lower bounds can be extended to various settings, including high-order smooth functions, stochastic oracles, and convex hyper-objectives: (1) For second-order and arbitrarily smooth problems, we show lower bounds of $Ω({κ_y^{31/14}} ε^{-12/7})$ and $Ω(κ_y^{21/10} ε^{-8/5})$, respectively. (2) For convex-strongly-convex problems, we improve the previously best lower bound (Ji and Liang, JMLR 2022) from $Ω(κ_y /\sqrtε)$ to $Ω(κ_y^{3/2} / \sqrtε)$. (3) For smooth stochastic problems, we also show a lower bound of $Ω(κ_y^4 ε^{-4})$.

Fundamental tasks in computational chemistry, from transition state search to vibrational analysis, rely on molecular Hessians, which are the second derivatives of the potential energy. Yet, Hessians are computationally expensive to calculate and scale poorly with system size, with both quantum mechanical methods and neural networks. In this work, we demonstrate that Hessians can be predicted directly from a deep learning model, without relying on automatic differentiation or finite differences. We observe that one can construct SE(3)-equivariant, symmetric Hessians from irreducible representations (irrep) features up to degree $l$=2 computed during message passing in graph neural networks. This makes HIP Hessians one to two orders of magnitude faster, more accurate, more memory efficient, easier to train, and enables more favorable scaling with system size. We validate our predictions across a wide range of downstream tasks, demonstrating consistently superior performance for transition state search, accelerated geometry optimization, zero-point energy corrections, and vibrational analysis benchmarks. We open-source the HIP codebase and model weights to enable further development of the direct prediction of Hessians at https://github.com/BurgerAndreas/hip

Lower-bound analyses for nonconvex strongly-concave minimax optimization problems have shown that stochastic first-order algorithms require at least $\mathcal{O}(\varepsilon^{-4})$ sample complexity to find an $\varepsilon$-stationary point. Some works indicate that this complexity can be improved to $\mathcal{O}(\varepsilon^{-3})$ when the stochastic loss gradient is Lipschitz continuous. The question of achieving enhanced convergence rates under distinct conditions, remains open. In this work, we address this question for optimization problems that are nonconvex in the minimization variable and strongly concave or Polyak-Lojasiewicz (PL) in the maximization variable. We introduce novel bias-corrected momentum algorithms utilizing efficient Hessian-vector products. We establish convergence conditions and demonstrate a lower iteration complexity of $\mathcal{O}(\varepsilon^{-3})$ for the proposed algorithms. The effectiveness of the proposed method is validated through applications to robust logistic regression and robust adaptive cruise control.