Perturbation Propagation

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Period ending 2026-09-07

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A weekly snapshot of new work published in Perturbation Propagation.

20 papers

Latest in Perturbation Propagation

Sep 1, 2026cs.LG

The Multiple Timescales of Gradient Descent on the Edge of Stability: A Perturbative Derivation of the Central Flow

The central flow of Cohen et al. (2025) is an empirically accurate continuous-time model of gradient descent at the edge of stability in deep learning, However, its derivation is heuristic. We propose a perturbative regime in which the central flow is the limit of gradient descent: we assume that the loss decomposes as f=g+εhf = g + \varepsilon h; in the limit ε0\varepsilon \to 0, the dynamics of gradient descent with learning rate ηη converge to the gradient flow of hh constrained to the minimizers of gg of sharpness at most 2/η2/η. Our approach is formal rather than rigorous; it treats gradient descent as a singularly perturbed dynamical system in ε\varepsilon. Three timescales emerge: a fast timescale of oscillations along the sharpest direction, an intermediate timescale of the self-stabilization mechanism, and a slow timescale of the dynamics along the minimizers of gg-the central flow. Using the method of multiple scales, a classical formal method from singular perturbation theory, we derive the expansion of the dynamics in ε\varepsilon: the central flow emerges as the leading-order term in the expansion, while the self-stabilization mechanism appears in the next-order term. We study this mechanism beyond previous analyses: with a single eigenvalue at the edge of stability, we compute the slow drift of the energy of the fluctuations; with several eigenvalues at the edge of stability, we derive the self-stabilization system and explain why fluctuations persist.
Raphaël Berthier
Aug 13, 2026cs.AI

Decomposition of Evidence, Contradiction, and Fragility in Perturbation Responses

Perturbation methods explain model decisions by measuring prediction changes under altered inputs, but response magnitude tells us only how much a model reacts, not what that reaction means. The same magnitude can support the final factual-counterfactual difference, oppose it, or arise strongly along the perturbation path yet vanish at the endpoint. We therefore track how the contrast develops as paired inputs are progressively revealed, using the final contrast to interpret the trajectory. We introduce DECAF (Decomposition of Evidence, Contradiction, And Fragility), which routes aligned, opposed, and endpoint-null responses into evidence E, contradiction C, and fragility F. The decomposition preserves ordinary magnitude exactly, Abs = E + C + F, and is unique under endpoint-relative axioms. Across controlled vision and tabular settings, the three components track independently measured behavior. In a 72-model ImageNet-9 audit, we compare cases with nearly identical response magnitude but different independently measured behaviors. The largest DECAF component agrees with an observed behavior in 96.4% of cases, compared with 35.0% for magnitude alone. Changing only the reveal path increases total response by nearly 80%, yet evidence barely changes while fragility grows by more than 4x. On FunnyBirds and ImageNet-1k, short forward-only DECAF trajectories outperform the tested general-purpose attribution baselines. On a 1B-scale DINOv2 model, a short trajectory matches a strong gradient-based baseline with 4.75x lower wall time and 2.36x lower peak memory.
Lei You
Aug 12, 2026cs.LG

Unifying Generative Models with Path Integrals

We formulate generative modeling as a path integral in which flow-based, diffusion-based, variational, and adversarial models arise as different evaluation principles for a single master action. Its Martin-Siggia-Rose-Janssen-de~Dominicis (MSRJD) form separates free from interacting probability flows and opens them to diagrammatic perturbation theory. The expansion yields a one-loop correction to deterministic samplers at no stochastic-sampling cost, which we validate on solvable and nonlinear drifts, where it reduces a 53 % tree-level error to 1.6 %. Imperfect learned scores enter as insertions and yield a response-weighted score-matching objective, and symmetry-equivariant drift design becomes an operator expansion with EFT power counting.
Ramon Winterhalder
Aug 9, 2026cs.LG

RippleKV: Cross-Layer KV Cache Allocation via Perturbation Propagation

Long-context LLM inference is bottlenecked by KV cache memory, yet distributing a limited cache budget across layers remains challenging. Existing methods rely on proxies such as layer depth, attention statistics, or representation change. These proxies do not measure how perturbations at each layer propagate to the output and may therefore cause sensitive layers to be underallocated while tolerant layers are overallocated. To address this issue, we propose RippleKV, which allocates cache across layers by estimating how perturbations to each layer's value cache affect the final predictive distribution. RippleKV independently injects norm-adaptive perturbations into each layer's value cache and measures the induced KL divergence at the model output over a small calibration set. Averaging these responses yields a sensitivity profile specific to the model that need not vary monotonically with depth. RippleKV then converts the sensitivity profile into layer budget multipliers by normalizing the sensitivity scores and applying an exponential mapping. A ratio parameter controls the allocation disparity between sensitive and tolerant layers, while a final normalization preserves the KV cache budget. Experiments on LongBench demonstrate that RippleKV achieves the highest average performance among the evaluated KV cache compression methods under matched cache budgets.
Dongjie Xu, Kai Qian, Julius +6
Jul 29, 2026astro-ph.IM

Emulating Cosmic Structure Formation with a Lagrangian Neural Cellular Automaton

Field-level inference of cosmological initial conditions from galaxy surveys requires a forward model that is simultaneously accurate in the non-linear regime, computationally efficient, and fully differentiable. Traditional N-body simulations are accurate but computationally prohibitive for iterative inference, while approximate solvers like Lagrangian Perturbation Theory (LPT) fail to capture the knotty halo-forming dynamics of the cosmic web at late times. We introduce the \textit{Lagrangian Neural Cellular Automaton} (LNCA), a hybrid deep learning framework that can be applied to emulate structure formation as a local, iterative dynamical process on a comoving lattice. Unlike standard Eulerian Convolutional Neural Networks (CNNs) which map fixed density fields, the LNCA operates in the Lagrangian frame, advecting the computational graph itself to follow the flow of mass. By training the network to learn only the \textit{residual} displacement corrections to the Zeldovich approximation, we achieve high-fidelity emulation of the non-linear physics while guaranteeing accuracy at large scales. We further constrain our model to produce complete trajectories, not just final states, by adopting an equivariant cellular automaton architecture, which recurrently iterates on its internal states to yield a dynamic history. The resulting model is strictly local, translationally and rotationally equivariant, and naturally supports continuous time integration, making it a reliable differentiable forward model for reconstructing the initial conditions of the universe from lightcone data. Our trained model supports percent-level precision in the power and cross spectra well into the non-linear regime (k0.5hMpc1k \lesssim 0.5 \, h \text{Mpc}^{-1}), while requiring 104\sim10^4 times fewer learned parameters than comparable models which take the form of an interpretable internal dynamic rule set.
Cooper Jacobus, Beatriz Tucci, Oliver Philcox
Jul 24, 2026cs.LG

From Perturbation Correction to Geometry-Aware Sampling: Sharpness-Guided Equilibrium Sampling for Balanced Flat Minima in Long-Tailed Learning

Long-tailed learning couples two sources of poor generalization: head classes dominate training exposure, while under-represented classes often converge to sharper regions of the loss landscape. Conventional re-sampling addresses the former without considering geometry, whereas existing long-tailed sharpness-aware minimization (SAM) methods modify losses or perturbations only after biased mini-batches have been drawn. We introduce Sharpness-Guided Equilibrium Sampling (SGS), which treats the sampling distribution as an active control variable for optimization geometry. SGS dynamically adjusts subsequent mini-batches by increasing the sampling probability of less frequently sampled classes while suppressing classes with large SAM-induced loss changes, using only cumulative class counts and EMA sharpness estimates obtained from the standard SAM update, without class-wise perturbations or additional backward passes. We characterize this sampling process through a continuous-time stochastic differential equation and a sampling-dependent PAC-Bayes analysis, explaining how frequency-sharpness feedback can move training toward a more balanced flatness profile. On CIFAR-100 LT with an imbalance ratio of 100, SGS-SAM improves Focal-SAM by 10.85 points in tail accuracy and 3.56 points overall. On ImageNet-LT, it improves ImbSAM by 6.59 points on tail classes and 1.20 points overall. Its training time is only 1.02×1.02\times that of vanilla SAM. Beyond these gains, SGS establishes a sampling-side route to loss-landscape control, suggesting that future long-tailed methods can jointly regulate data exposure and optimization geometry rather than treating either as fixed.
Jiaxin Deng, Junbiao Pang
Jul 22, 2026cs.CR

Geometric Configurations of Perturbed Jailbreak Prompts

Perturbation techniques that turn unsuccessful jailbreak prompts into successful ones are continuously evolving, constituting a major security threat to LLM safety. In this paper, we investigate the internal representations of such string-level perturbed jailbreak inputs in the small weight models of the Qwen-2.5-1.5B/-3B/-7B-Instruct and Llama-3.2-1B/-3B/-3.1-8B-Instruct families. We select two representation spaces: the last-layer-last-token embedding space and the top-50 next-token probability space. The former space separates prompts based on their spelling and format, while the latter space is effectively one-dimensional but appears more complex to cluster. Within our refusal-dominated answer set we find no behavioral hyperplane in either space. Only the next token "Sure" in the 1.5B Qwen model, and both tokens "," and "ĊĊ" in the 1$ Llama model, display a significant association with a compliant-labeled answer.
Lynn Delcon, Andres Algaba, Vincent Ginis
Jul 3, 2026hep-th

Graph Neural Networks for the Graphical Bootstrap

We study a graph classification problem involving over 20 million graphs, arising from high-order perturbative computations of correlators in planar N=4\mathcal{N}=4 super-Yang--Mills, a model closely related to the theory of the strong nuclear force. We benchmark graph neural networks, including graph transformers, achieving robust generalization to larger graphs with up to 99.996%99.996\% ROC AUC. Then, we analyze how the models can be used to gain a computational speedup compared to the traditional graphical bootstrap algorithm, through shrinking the redundant data by up to 85.5%85.5\% at the level of denominator graphs. Finally, we study the embeddings of the models to investigate their interpretability.
Rigers Aliaj, Gabriele Dian, Reza Doobary +1
Jun 26, 2026stat.ML

Spectral Perturbation of the Empirical Fisher Information Matrix under Weight Quantization

We study the spectral perturbation of the empirical Fisher Information Matrix (FIM) of a parametric statistical model under two structured perturbations: departure of the input from a reference (in-distribution) ensemble, and finite-precision (quantized) perturbation of the model's parameters. For the first, under an explicit local curvature-monotonicity hypothesis on the dominant eigenvalue lambda_max of the FIM, we show departure from a reference manifold provably elevates lambda_max relative to a calibration baseline (Proposition 3.2), and discuss why this hypothesis is required, since curvature need not increase monotonically under every perturbation. Our principal result is a directional eigenvalue perturbation bound, via Weyl's inequality, showing lambda_max under a quantization noise perturbation is lower bounded by its unperturbed value up to a third-order remainder, and, under a mild genericity condition, strictly exceeds it at leading order (Theorem 4.3). We give two tractable approximations to lambda_max -- one heuristic, one with a rigorous two-sided bound -- and a completeness result for a threshold-based partition of an augmented state space. These results motivate using sigma_t = lambda_max(F_t)/lambda_base as a runtime monitoring statistic for deployed language models: the quantization result offers a mechanism for an empirical observation of our own, where a calibration threshold for this statistic was approximately 244 times larger than a preliminary full-precision estimate on a 4-bit quantized model, a single measurement rather than a value derived in closed form. We report supporting measurements (twelve models, n=1,080 trajectories) broadly consistent with our predictions, discuss the scope and limitations of every result, and state as an open problem the closed-form prediction of the quantization inflation magnitude our bound does not supply.
Rahid Zahid Alekberli, Hikmat Karimov
Jun 5, 2026cs.LG

When Attribution Patching Lies: Diagnosis and a Second-Order Correction

A central goal of mechanistic interpretability is to identify which internal components causally drive a language model's behavior. Because these importance estimates serve as the evidence for identifying circuits, systematic errors can lead to the misidentification of the underlying mechanisms. While activation patching provides a gold-standard causal metric, its computational cost is prohibitive at scale. Practitioners instead rely on attribution patching, a gradient-based, first-order approximation whose reliability remains poorly understood. In this work, we characterize the source of this unreliability, demonstrating that the dominant error stems from the non-linearities in the downstream network rather than local curvature at the patched component. This insight yields three practical tools: (i) a reliability score to detect untrustworthy estimates, (ii) error bounds quantifying potential attribution mis-specifications, and (iii) a Hessian-vector-product (HVP) correction that eliminates the leading-order error with only one additional backward pass. In evaluations across five model families (124M-9B parameters) and both random-token and naturalistic (name-swap) perturbations, HVP is the only second-order correction feasible at larger scale, where standard baselines like Integrated Gradients become computationally prohibitive. In comparative experiments, a multi-step HVP variant matches or exceeds the accuracy of Integrated Gradients at significantly lower compute, outperforming prior second-order baselines. These improvements lead to higher-fidelity circuit recovery on standard benchmarks and support a Screen-Flag-Fix workflow that targets computational effort only toward the components flagged as unreliable.
Luyang Zhang, Jialu Wang
Jun 1, 2026cs.LG

Pseudospectral Bounds for Transient Amplification in Coupled Gradient Descent

Coupled gradient descent - where the update of one parameter depends on another - arises naturally in bilevel optimization, two-time-scale stochastic approximation, and generative adversarial networks. When the coupled Jacobian is block-triangular, asymptotic stability is determined by the spectral radii of the diagonal blocks, yet transient amplification before convergence can be arbitrarily large due to non-normality. We develop a sharp pseudospectral theory for block-triangular Jacobians J = [[A, 0], [C, D]], proving Kreiss-constant bounds of the form K(J) <= 2/(1-γ) + ||C||/(4(1-γ)) when ρ(A), ρ(D) <= γ< 1 and A, D are symmetric, and establishing matching minimax lower bounds. We characterize the critical coupling threshold for spectral instability and extend the theory to nearly self-referential systems via a Neumann-series perturbation framework. As a consequence, we obtain a finite-horizon O(K(J)^2 log(1/δ)) iteration complexity bound. Framed as scaling laws for stochastic two-time-scale optimization, our results expose a non-asymptotic, instance-dependent regime of high-dimensional learning dynamics that is invisible to spectral-radius analysis. Experiments on linear-quadratic problems, IQC-based comparisons, and neural-network training confirm the theory.
Ahanaf Hasan Ariq
Jun 1, 2026cs.LG

A Local Perturbation Theory for Cross-Domain Interference and Recovery in Multi-Domain RL

Reinforcement learning (RL) post-training improves large language models (LLMs) on individual domains such as mathematical reasoning, code generation, question answering, and creative writing (CW), but training on one domain often degrades performance on others. Existing explanations based on catastrophic forgetting or global gradient conflict are incomplete: substantial interference can occur even when full-model gradients are nearly orthogonal. We show that single-domain RL produces sparse, small-magnitude parameter edits with weak overlap among top-changed neurons, while different domains still share substantial active computation routes on which update directions determine whether they act synergistically or conflict. Guided by this observation, we prove under a local perturbation model of multi-domain RL that later-domain training harms an earlier domain mainly through a second-order damage term, which under the observed sparse route structure concentrates in a low-dimensional shared conflict subspace. Moreover, a short domain refresh contracts the harmful component on this subspace, enabling selective recovery with limited collateral damage. Consistent with the theory, a brief Re-Math refresh after Code \rightarrow Math \rightarrow QA \rightarrow CW recovers Math from 57.66 to 66.04 while largely preserving performance on the other domains, yielding the best average score of 66.39. Beyond refresh, a training-free rollback on a sparse proxy conflict coordinate set for the Math-QA pair partially restores Math, providing direct proxy-level evidence for localized damage. These results provide a localized mechanistic account of interference and recovery in multi-domain RL.
Lei Yang, Siyu Ding, Deyi Xiong
May 31, 2026cs.LG

Lagrangian Perturbation Diffusion Steering: Latent Reinforcement Learning for Generative Policies

Behavior cloning with high-capacity generative policies achieves strong imitation performance, but is often limited by demonstration coverage and distribution shift. Direct reinforcement learning fine-tuning can improve performance, but updating large action decoders is frequently unstable and sample inefficient. We propose Lagrangian Perturbation Diffusion Steering (LP-DS), a lightweight adaptation method that improves a frozen generative policy by learning a compact noise-space perturbation before decoding. LP-DS optimizes this perturbation with a Lagrangian trust-region objective, improving downstream value while constraining deviation from the latent prior. Across RoboMimic manipulation, OpenAI Gym locomotion, and Adroit dexterous manipulation benchmarks, LP-DS improves sample efficiency, success, and return while maintaining higher action-space entropy than unconstrained noise-space steering, with return improvements of up to 25% over prior baselines. Additional evaluations with flow-matching backbones, a large vision-language-action model, and physical Franka deployment show that LP-DS is not limited to compact diffusion policies or simulated benchmarks. Project page: https://sites.google.com/view/lp-ds/home.
Hikmet Simsir, Ozgur S. Oguz
May 29, 2026cs.LG

Perturbative methods for non-parametric instrumental variable

We introduce a perturbative approach for nonparametric instrumental variable (NPIV) estimation. By drawing inspiration from perturbation theory in physics, we extend standard kernel ridge methods with systematic higher perturbation order corrections that significantly improve estimation accuracy. Spectrally, the perturbation introduces mixing between different eigenmodes of the expectation integral operator, which becomes especially useful when the integral equation is ill-defined. One source for such ill-definedness can be the curse of dimensionality. Our method performs across various dimensionality regimes, particularly when the dimensionality parameter ββ which is defined through the number of samples nn and dimension dd as nβ=dn^β= d, becomes large. Experimental results show that our first-order perturbative corrections can reduce prediction error by up to 99% in high-dimensional ill-defined cases (β>0.7β> 0.7) compared to standard ridge regression approaches. The performance improvement is maintained across a wide range of dimensions, with the advantage becoming more pronounced as dimensionality increases.
Wei Bu, Arthur Gretton
May 28, 2026cs.AI

Physics Is All You Need? A Case Study in Physicist-Supervised AI Development of Scientific Software

Are AI agents tools, co-authors, or researchers? We present a quantified case study (N=1N=1): a physicist supervising an AI coding agent (Claude Code, Sonnet and Opus models) over 12 work days and 57 sessions to build CLAX-PT, a differentiable one-loop perturbation theory module in JAX. We documented and classified 15 supervision events by intervention level. The agent resolved ten autonomously by iterating against oracle tests. Two more by the physicist's domain knowledge. The three it could not -- all evaded oracle detection -- share a common property: the agent treated symptom reduction as root-cause resolution. It spent 33 of the 57 sessions adjusting coefficients within a code architecture that could not represent the target physics, and could not re-evaluate its CLASS-PT branch choice even when prompted to reconsider; only an injected physics concept (anisotropic BAO damping) triggered the redesign. Separately, the agent committed a calibrated correction that passed all oracle tests but corresponded to no quantity in the theory, predicting wrong values at any other cosmology. The fudge factor was caught and replaced within the same session. Three supervision practices proved critical for catching what oracle tests missed: testing at diverse parameter points beyond the fiducial calibration; shared changelogs that surfaced stalled exploration across sessions; and an explicit rule against unphysical numerical patches. In this case, supervision design, not model capability, determined whether the agent's output was trustworthy. Closing the gap would require agents that propose architectural alternatives rather than optimize within a given structure, and distinguish predictive adequacy from explanatory correctness -- capabilities not exhibited here, not obviously addressed by scaling alone. [Abridged.]
Nhat-Minh Nguyen
May 15, 2026cs.LG

A Unified Perturbation Framework for Analyzing Leaderboard Stability and Manipulation

Evaluation leaderboards such as LMArena play a central role in benchmarking large language models by aggregating pairwise human preferences into model rankings, yet the robustness of these rankings remains poorly understood. We present a unified perturbation framework for analyzing Bradley-Terry leaderboards under structured data modifications using influence-based approximations. Our framework studies three match-level perturbations -- Drop, Add, and Flip -- together with player removal, and evaluates their effects on top-k membership, global ranking consistency via Kendall's tau, and confidence-interval-based uncertainty. Across Chatbot Arena and six additional pairwise-comparison datasets, we show that modern leaderboards are non-robust across all three objectives: sub-1% targeted perturbations can change the top-ranked model, degrade Kendall's tau, and alter confidence intervals. Beyond robustness auditing, we show that the same influence scores enable efficient targeted perturbations, promoting or demoting specific models and reducing target-model uncertainty with fewer actions than previous manipulation and active-sampling baselines. By summarizing these effects with normalized dataset-level robustness scores, our framework provides a practical and helpful tool for auditing leaderboard stability and motivating more robust evaluation protocols.
Hosna Oyarhoseini, Jimmy Lin, Amir-Hossein Karimi
May 11, 2026cs.AI

QUIVER: A Formal Framework for Quantifying Perturbation Propagation and Bifurcation in Compound AI Systems

Compound AI systems that chain multiple LLM calls into directed computation graphs are now the dominant architecture for production AI. Although these architectures leverage heterogeneous nodes with mixed-mode outputs, no existing framework quantifies how perturbations propagate through such pipelines, where nodes are stochastic and execution paths can diverge structurally. We introduce QUIVER, a formal framework for measuring perturbation propagation in graph-structured LLM pipelines. The framework defines: (1) a sensitivity matrix with type-dispatched distance metrics that classifies edges as amplifiers, absorbers, or threshold-sensitive, complemented by occurrence-lift; (2) trajectory divergence decomposing variation into value drift, structural path divergence, and iteration count divergence; (3) bifurcation thresholds identifying the smallest perturbation that causes structural execution path changes; and (4) distribution faithfulness, quantifying when per node evaluation datasets diverge from production distributions. We validate on two production enterprise pipelines and a public DSPy multihop QA pipeline, three structurally distinct architectures. Across 8,200+ instrumented traces (32,000+ pair comparisons), we demonstrate that QUIVER reveals distinct sensitivity profiles across architectures, distinguishes mechanistically different cascade patterns producing identical divergence rates, predicts nodes prone to trajectory bifurcation from observational data alone, and localizes stale evaluation artifacts to specific node-field categories that aggregate metrics cannot surface.
Prashanti Nilayam, Sankalp Nayak
May 10, 2026cs.LG

Dimension-Free Saddle-Point Escape in Muon

Modern Large Language Model (LLM) training is fundamentally bottlenecked by pathologically flat saddle points in extreme high-dimensional landscapes. Motivated by this challenge, we analyze the saddle-point escape dynamics of the emerging Muon optimizer, demonstrating its resilience against the O(D)\mathcal{O}(D) dimensional curse that severely traps element-wise adaptive optimizers like AdamW. By extending generalized matrix perturbation theory, we develop a theoretical framework to capture Muon's non-equilibrium optimization trajectories. This theoretical machinery mathematically proves that Muon elegantly bypasses the dimensional curse via a non-linear spectral shaping mechanism. By leveraging resolvent functional calculus and macroscopic Cauchy contour integration, we avoid isotropic noise assumptions and Tracy-Widom edge singularities. We establish that structural incoherence securely shields the trajectory from orthogonal drift, enabling a dimension-free saddle-point escape, and triggering a deterministic O(1)\mathcal{O}(1) discrete ballistic ejection under sufficient spectral gap. Consequently, we provide an algebraically dimension-free escape bound for Muon, formalizing the underlying mechanics of its non-convex optimization dynamics.
Yanlin Long, Yufei Gu, Zeke Xie
May 8, 2026cs.LG

The Minimax Rate of Second-Order Calibration

We characterize the minimax rate of estimating the second-order calibration error for binary classification, which quantifies whether a higher-order predictor's epistemic-uncertainty estimate matches the conditional variance of the label probability on its level sets. Our key observation is that the sech perturbation kernel, previously used only to enforce smoothness of calibration functions, in fact makes them analytic in a strip of half-width hπ/2hπ/2. Polynomial regression then estimates the calibration error at rate O~(1/n)\tilde{O}(1/\sqrt{n}), with explicit constants, a qualitative improvement over the O(n1/4)O(n^{-1/4}) rate achievable by bucketing or kernel smoothing. A matching Ω(1/n)Ω(1/\sqrt{n}) lower bound establishes minimax optimality up to logarithmic factors. As a corollary, we give the first finite-sample guarantee for second-order Platt scaling, yielding a post-hoc procedure that recalibrates both the mean prediction and the epistemic-variance estimate of any higher-order predictor. Along the way, we provide a bucket-free definition of second-order calibration and relate it quantitatively to the bucketed formulation of Ahdritz et al. [2025]. Our experiments confirm the predicted rate and the quality of the recalibrated uncertainties.
Kamil Ciosek, Banafsheh Rafiee, Sina Ghiassian +1
Sep 25, 2025cs.LG

Shoot from the HIP: Hessian Interatomic Potentials without derivatives

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 ll=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
Andreas Burger, Luca Thiede, Nikolaj Rønne +5