Free-Energy Landscape

The widespread adoption of proprietary Large Language Models (LLMs) accessed strictly through closed APIs has created a critical challenge for responsible deployment: a fundamental lack of interpretability. To address this, we propose a model-agnostic, post-hoc attribution interpreter operating at the sentence level. Our approach trains an Energy-Based Model (EBM) as a surrogate to capture the LLM's internal conceptual consistency between prompts and responses. This energy landscape guides the training of a lightweight interpreter network. Uniquely, our interpreter operates as a standalone tool; once trained, it quantifies the influence of prompt sentences on a user-specified target output without requiring further API queries to the LLM. By globally training a local interpreter across diverse inputs, our framework captures broader generation patterns and mitigates instance-specific biases. Experiments demonstrate that our EBM accurately simulates the target LLM, allowing the interpreter to effectively identify the prompt sentences most influential in generating specific target outputs.

Bimanual object reorientation - picking an object, handing it over between two arms, and placing it in a desired target pose - is valuable when direct placement from the initial grasp is infeasible due to collisions, kinematic constraints, or poor final orientation. However, achieving this under multiple competing objectives remains challenging. We introduce BiCompoDiff, a compositional diffusion and energy-based framework that jointly optimizes grasp selection, handover, regrasp, and motion planning under multiple constraints. By combining a pretrained grasp diffusion model with bimanual planning energy-based models (EBMs), our method injects gradient guidance during reverse diffusion to enforce collision avoidance, trajectory smoothness (via differentiable inverse kinematics), handover feasibility, and regrasp safety. Annealed MCMC sampling further refines grasp poses over the composite energy landscape. Experiments across diverse simulated household reorientation tasks demonstrate that BiCompoDiff achieves over 20% higher success rates and up to 37% smoother trajectories (measured by joint displacement) compared to strong sampling-based baselines. Real-world validation confirms effective sim-to-real transfer and robust performance on challenging scenes.

Using large deviations theory, we solve and obtain a general expression for the free energy functional for a broad class of associative memories, including dense associative memories. We illustrate the method by reproducing classical results for the Hopfield model. For a finite number of patterns, we derive the temperature-dependent free energy functional for dense associative memories featuring polynomial interactions and Log-Sum-Exponential (LSE) activation. We also evaluate the disorder-averaged ground-state energy of these systems in the extensive limit. Our analytical framework reveals how memory retrieval depends on the initial state in higher-order dense networks, and gives the exact full-retrieval threshold for the LSE model. This method provides a systematic procedure for analyzing diverse, complex architectures in associative memory.

Prompt optimization adapts large language models (LLMs) without updating model parameters, but many automatic prompt optimizers remain heuristic search procedures over candidate instructions. This paper studies prompt optimization as Bayesian posterior sampling over discrete prompt tokens. We define a posterior distribution by combining a task likelihood term, which rewards prompts that explain input-output examples, with a language-model prior, which favors fluent instructions. This converts prompt optimization into an energy-based posterior sampling problem, for which gradients can be used to guide discrete Markov chain Monte Carlo (MCMC) proposals over vocabulary tokens. We refer to our framework as BayesPO, short for Bayesian Prompt Optimization. In this paper, BayesPO is instantiated with Markov chain Monte Carlo: it uses a Metropolis-Hastings corrected Gibbs-with-Langevin (GwL) proposal and integrates parallel tempering for global exploration of rugged LLM-induced energy landscapes. The concrete sampler further adapts the GwL sampler to the practical constraints of non-weight-tied LLM embeddings. Experiments with Qwen2.5 models show that the sampler discovers semantically meaningful prompts on diagnostic tasks, that parallel tempering helps escape a local optimum in a poetry completion task, and that post-optimizing APE prompts on 24 instruction-induction subtasks improves average accuracy from 60.04% to 63.23%. The study also reveals two main limitations: energy minimization may overfit small optimization sets, and the current sampler remains computationally expensive. These findings position Bayesian prompt sampling as a principled post-optimization tool and point to a promising direction for probabilistic prompt optimization.

We present a magnetic extension of the Hierarchically Interacting Particle Neural Network (HIP-NN) that enables large-scale simulations of electron-mediated spin dynamics in disordered itinerant magnets. The resulting magnetic HIP-NN (mHIP-NN) incorporates rotationally invariant spin correlations directly into hierarchical message-passing layers, enabling the network to learn emergent magnetic energy landscapes and effective local fields from coupled geometric-spin environments while preserving spin-rotation symmetry. As a benchmark application, we consider structurally disordered itinerant $s$-$d$ exchange models in which the effective magnetic forces arise dynamically from the instantaneous electronic structure and are computationally prohibitive to evaluate using conventional exact-diagonalization-based approaches. We show that mHIP-NN accurately reproduces the local torques governing Landau-Lifshitz-Gilbert dynamics and faithfully captures the nonequilibrium evolution of spatial spin correlations following thermal quenches. Our results establish symmetry-aware hierarchical message-passing networks as an efficient and scalable framework for large-scale simulations of frustrated itinerant spin systems and nonequilibrium magnetic dynamics. More broadly, because the learned energy functional remains fully differentiable with respect to both atomic coordinates and spin variables, the framework also provides a natural foundation for spin-dependent interatomic potentials and coupled atom-spin dynamics.

Many-body GW-Bethe-Salpeter equation calculations are essential for accurate simulations of electronic structure and optical properties in modern low-dimensional nanomaterials. However, these methods are computationally demanding and can exhibit localized numerical instabilities or convergence failures that are difficult to detect within high-throughput workflows. We introduce an agent-guided multi-fidelity framework for correcting GW-Bethe-Salpeter excited-state landscapes in strained MoS2-WS2 bilayers. Across stacking registries, strain branches and reciprocal-space samplings, the workflow identifies spike-like excursions, near-zero-gap collapse and cross-fidelity inconsistencies associated with fragile long-wavelength dielectric screening. A structural agent evaluates calculations by assigning confidence weights and selectively using a small number of high-accuracy reference points. Machine learning models then transfer information across related systems and apply Gaussian process corrections to recover improved quasiparticle gaps and exciton binding energies, with calibrated uncertainty estimates. The approach corrects numerically induced artifacts without erasing physical strain dependence and substantially improves agreement with higher-fidelity references relative to a no-agent baseline. These results show that reliable surrogate learning for excited-state materials requires explicit diagnosis of numerical fragility, not direct interpolation of raw first-principles data points. The proposed framework is readily transferable to other optoelectronic nanomaterials characterized by strong quantum confinement, such as quantum dots, nanoribbons, layered two-dimensional semiconductors, and hybrid perovskite nanostructures.

Probabilistic inference over spatially embedded variables requires beliefs that respect $SE(3)$ symmetry, yet existing equivariant networks produce only scalars and vectors -- not the rank-2 precision tensors needed for anisotropic uncertainty, and single-component messages collapse multi-modal energy landscapes to physically meaningless averages. We introduce Equivariant Neural Belief Propagation (ENBP), a factor-graph framework whose messages are equivariant Gaussian mixture models with sufficient statistics that transform exactly under $SE(3)$. Rank-2 precision matrices are synthesised via equivariant outer products, ingested through differentiable spectral decomposition, and kept tractable by a greedy KL-based mixture reduction that provably commutes with $SE(3)$. On GEOM-QM9 and GEOM-Drugs, ENBP achieves 98.9% conformational coverage at 0.090 $\mathring{A}$ error with sub-second latency -- over $100\times$ faster than diffusion baselines at higher accuracy. On multi-body robotic inference, vanilla loopy BP diverges at 15+ agents while ENBP converges with near-zero collision rates and machine-precision equivariance error (${\sim}10^{-7}$ vs.\ $10^{-1}$ for augmented baselines).

We show that computing the log-partition function (free-energy) of conditioned inhomogeneous Curie--Weiss spin Hamiltonians reduces to an unbalanced $2 \to 1$ norm computation, and design a polynomial-time SDP algorithm for this problem with a lower bound proof for the amount of unbalance achieved. Applied to the protein Ubiquitin, the framework starts from a known crystal structure, explores alternative backbone conformations across the free-energy landscape, and identifies flexible regions of the protein while preserving its native secondary structure.

Integer Linear Programming (ILP) serves as a versatile framework for modeling a wide range of combinatorial optimization problems, typically addressed by sophisticated exact solvers or heuristics. While learning-based approaches have recently shown their effectiveness, they suffer from poor generalization to out-of-distribution instances and inherent dependence on external solvers. In this work, we propose a solver-free, sampling-based optimization framework for ILP that directly explores discrete feasible regions without training or external solvers. Exploiting the linear structure of ILP, we employ a Locally-Balanced Proposal to construct a transition kernel, thereby avoiding the gradient approximation. To overcome the highly multimodal nature of ILP energy landscapes, we integrate Parallel Tempering. In addition to standard temperature tempering, we introduce penalty tempering, which modulates constraint barriers while preserving the objective landscape over feasible solutions. Empirically, our method consistently outperforms SCIP across all four benchmarks, matches or exceeds Gurobi on two of four tasks within a 200-second budget, and is substantially more robust to distribution shift than learning-based methods. Furthermore, on MIPLIB 2017 instances, our framework remains competitive with classical solvers without any problem-specific tuning.

We study minimal attention-only transformers under all-token corruption and show they admit a two-stage empirical Bayes interpretation. A single attention step computes a kernel-weighted posterior mean with respect to the empirical distribution defined by the context. Depth refines this distribution through particle dynamics (Stage 1), while a long-range skip-connection carries the noisy input as a query for posterior inference (Stage 2), revealing distinct statistical roles for depth and attention residuals. The framework isolates a minimal setting in which the context itself induces a depth-dependent energy landscape governing in-context inference. We show that effective denoising can emerge without an explicit noise schedule: a fixed kernel bandwidth and finite integration horizon suffice, yielding a principled depth-noise relationship. We further establish a posterior-mean recovery guarantee for a class of well-behaved priors, where the empirical estimator converges to the Bayes-optimal predictor under asymptotic conditions. Connecting these dynamics to reverse-diffusion limits, our results provide a statistical interpretation of attention as in-context inference via sample-based posterior estimation, without explicit density modeling.

We apply the influence-adaptive Walsh geometry of a companion theory paper (arXiv:2605.01637) to extreme low-bit weight-only LLM quantization. The recipe is one math-invariant transformation: WHT-rotate each linear layer's weight matrix and rescale its columns by per-coordinate Walsh-basis activation energy before handing off to a reconstruction-error quantizer (Intel auto-round). This biases per-group integer rounding toward high-spectral-energy channels. On four pretrained decoder-only models from 135M to 1.5B parameters, BBT-spectral reduces wikitext-2 perplexity by 15-58% relative to vanilla auto-round at W2A16; we also report a TinyLlama-1.1B auxiliary data point. Three extensions transfer the recipe to families it failed on: a per-head PCA matrix-Gamma replacement of q_norm/k_norm for Qwen3 attention (PPL 136.76 -> 88.99 on Qwen3-0.6B); an SO(2) per-pair rotation that commutes with RoPE (PPL 36.93 -> 21.84 on Qwen2.5-1.5B); and an MoE-aware input-side absorption fix identified by architectural fuzzing of Laguna-style fused-expert layouts. A W2-vs-W4 ablation gives a deliberate negative control: the redistribution payoff falls within the +/-0.5 PPL noise floor at W4, consistent with the Schur-convexity intuition that the cost of unconcentrated influence vanishes as the noise budget shrinks. All quantized weights export to OpenVINO IR and run on Intel NPU + Arc dGPU + CPU with PPL invariant to device within +/-0.1. We do not claim a formal Boolean-to-real-valued transfer of the theory paper's majorization argument: the WHT activation energy used here is not the Boolean influence of the theory paper, the link is intuitive, and the contribution is engineering value rather than a transferred theorem. Head-to-head benchmarks against SpinQuant, QuaRot, QuIP-sharp, AQLM, OmniQuant, and ButterflyQuant at matched calibration are the main future-work item.

Traditional anomaly detection marks events when measured signals cross predefined thresholds. This captures the moment of transition but not the structural pressure that precedes it. We propose treating large behavioral populations as geometric energy landscapes whose deformation can be measured before and during major transitions. The central thesis is that structure precedes geometry: the structural organization of the population is the signal, and geometric metrics are instruments for measuring it. Applied to the Tor anonymity network across 67 consecutive daily observation windows, the dual-observer pipeline identifies a stable nine-dimensional load-bearing subspace invariant across the observation period and validates this structure by Monte Carlo simulation at 16.8 sigma above the noise floor. Primary detection gates achieve 0.0% false positive rate on 24 confirmed stable windows. Forensic analysis of the February 20, 2026 confirmed infrastructure event formally falsifies the relay-departure hypothesis, identifying connectivity degradation without topology change as a detectable network failure mode. The result is a candidate structural-monitoring framework for behavioral populations with sufficient telemetry.

Optimization problems such as the NP-complete 3-SAT provide an important benchmark for the difficult task of finding ground-states in strongly correlated many-body systems with rugged energy landscapes. The study of random 3-SAT problems as Ising spin Hamiltonians in statistical physics has yielded major insights including the existence of a satisfiability phase transition, and the prediction of a critical parameter line of particularly hard instances. Yet, progress on solving those instances has been scarce for several decades. Here, introducing the Target-SAT (TSAT) algorithm, we roughly triple the tractable problem sizes in the hardest regime, with an even greater improvement in a vast range of neighboring regions. By leveraging statistical information hidden in the combinatorial constraints of the problem, TSAT is actively guided in its stochastic local search toward a target within the relevant parameter space. Our analysis also explains why established local search algorithms are limited to relatively small system sizes due to a vast low-energy trap. Furthermore, we characterize the aforementioned critical line in terms of a dominant additional complexity barrier, whose exponential scaling is quickly overcome by TSAT only in the surrounding parameter space. With TSAT, the lead in solving the hardest known random satisfiability problems returns to the realm of stochastic local search algorithms.

Molecules in equilibrium follow a Boltzmann distribution, making the underlying energy landscape a physically grounded modeling objective. However, such landscapes are difficult to learn from data and, once learned, hard to sample from. Diffusion and flow-matching models sidestep these difficulties by learning a time-conditional score or transport field between noise and data, losing the energy inductive bias in exchange for a more tractable training objective. We introduce EBMol, an energy-based model (EBM) that restores this inductive bias by learning an atom-additive scalar potential without explicit simulation during training. Our method employs a flow-inspired Restoring Field Matching objective to approximate the energy landscape. We adopt the Mirror-Langevin algorithm for sampling, enabling unified updates of atomic positions and types, and incorporate parallel tempering for inference-time compute scaling. EBMol is the first EBM for 3D molecular generation to achieve state-of-the-art performance on QM9 and GEOM-Drugs. Moreover, we show that the learned energy landscape serves as a principled quality metric for ranking and filtering configurations, and demonstrate controllable generation without retraining through shape-steered sampling via potential composition and zero-shot linker design.

Energy-based learning is a powerful framework for generative modelling, but its training is inherently non-convex, leading potentially to sensitivity to initialisation, poor local optima, and unstable gradient dynamics. We present a dynamical analysis of energy-based learning through the lens of the effective model, which can be interpreted as either a generalised Ising model with higher-order interactions or the Fourier expansion of the energy. Under sufficient expressivity, we show that the gradient flow induced by learning strictly positive distributions over binary variables admits two types of fixed points: data-consistent points, which exactly reproduce the target distribution, and spurious points, which satisfy stationarity without matching the target distribution. Around data-consistent points, we show that perturbations are either stable or neutral, with neutral directions leaving the effective model invariant. Finally, we show that gradient dynamics induce a hierarchy in which lower-order interactions are learned before higher-order ones. This provides a mechanistic explanation for the distributional simplicity bias and clarifies why fixed points that are not data-consistent at low orders are not observed in practice.

Predicting stable and metastable structures is central to molecular and materials discovery, but remains limited by the cost of searching high-dimensional energy landscapes. Deep generative models offer efficient structure sampling, yet their outputs remain shaped by training data and can underexplore minima that are rare but physically relevant. We introduce generative structure search (GSS), a unified framework that formulates diffusion-based generation and random structure search (RSS) as limiting regimes of a common sampling process driven by learned score fields and physical forces. Coupling these drivers lets GSS use data priors to accelerate sampling while retaining energy-guided exploration of local minima. Across molecular and crystalline systems, GSS recovers diverse metastable structures with more than tenfold lower sampling cost than RSS for broad coverage and remains effective for compositions outside the training distribution. The results establish a physically grounded generative search strategy for discovering structures beyond the reach of data-driven sampling alone.

This paper proposes StrEBM, a structured latent energy-based model for source-wise structured representation learning. The framework is motivated by a broader goal of promoting identifiable and decoupled latent organization by assigning different latent dimensions their own learnable structural biases, rather than constraining the entire latent representation with a single shared energy. In this sense, blind source separation is adopted here as a concrete and verifiable testbed, through which the evolution of latent dimensions toward distinct underlying components can be directly examined. In the proposed framework, latent trajectories are optimized directly together with an observation-generation map and source-wise structural parameters. Each latent dimension is associated with its own energy-based formulation, allowing different latent components to gradually evolve toward distinct source-like roles during training. In the present study, this source-wise energy design is instantiated using Gaussian-process-inspired energies with learnable length-scales, but the framework itself is not restricted to Gaussian processes and is intended as a more general structured latent EBM formulation. Experiments on synthetic multichannel signals under linear and nonlinear mixing settings show that the proposed model can recover source components effectively, providing an initial empirical validation of the framework. At the same time, the study reveals important optimization characteristics, including slow late-stage convergence and reduced stability under nonlinear observation mappings. These findings not only clarify the practical behavior of the current GP-based instantiation, but also establish a basis for future investigation of richer source-wise energy families and more robust nonlinear optimization strategies.

While InfoNCE underlies modern contrastive learning, its geometric mechanisms remain under-characterized beyond the canonical alignment--uniformity decomposition. We develop a measure-theoretic framework in which representation measures evolve on a fixed embedding manifold. In the large-batch limit, we prove value and gradient consistency, linking the stochastic objective to explicit deterministic energy landscapes and revealing a geometric bifurcation between unimodal and symmetric multimodal regimes. In the unimodal case, the intrinsic energy is strictly convex and admits a unique Gibbs equilibrium, showing that entropy acts as a tie-breaker within the aligned basin. In the multimodal case, the intrinsic geometry becomes cross-coupled and contains a persistent negative symmetric divergence term: each modality's marginal reshapes the effective landscape of the other, allowing strong pairwise alignment to coexist with a persistent modality gap. Controlled synthetic experiments and analyses of pretrained CLIP representations support these predictions. Overall, our results shift the analytical lens from pointwise discrimination to population geometry, showing that pairwise alignment alone is insufficient to control cross-modal marginal structure.