Future quantum networks will rely on control-plane decisions such as routing, scheduling, entanglement provisioning, purification, and memory allocation. Each decision depends on a timely and reliable estimate of the quality of the entanglement that a candidate path can deliver, with end-to-end fidelity as a central metric. Inspired by the optical-networking experience with quality-of-transmission (QoT) estimation, this article asks when a quantum controller should compute fidelity analytically, simulate it, or learn a surrogate model. The optical analogy is useful but incomplete: optical QoT estimation often predicts a scalar transmission margin, whereas quantum QoT estimation must account for probabilistic entanglement generation, random memory waiting times, decoherence, state consumption, and measurement constraints that can make fidelity a stochastic target. We propose a compute/simulate/learn framework for quantum QoT estimation and illustrate it with a simulation-based proof of concept. Our study shows that analytical composition can be sufficient in simple regimes, that simulation becomes necessary when stochastic memory effects shape the delivered fidelity distribution, and that lightweight learned surrogates can approximate simulator labels at much lower runtime cost for online control. We close with open challenges for deployment, including stochastic targets, sim-to-real transfer, data-generation cost, physics-informed learning, and generalization beyond individual paths to full network topologies.
Self-driving laboratories (SDLs) accelerate scientific discovery by automating experimental execution and optimization. AI agents can increasingly propose new experiments, but existing SDLs can only run the procedures they were built for. Adapting them to a new experiment still takes extensive manual engineering, which makes laboratory flexibility the bottleneck for scaling discovery. We introduce the self-building laboratory (SBL), which designs, configures, and operates its own laboratory setup given a high-level scientific goal. SBL starts from whatever already exists, from an empty room to a working SDL, and builds the missing capabilities: the lab layout, its digital twin, robot skills, and experimental workflows. We demonstrate the system working across different robots and setups, scaling from a single workstation to laboratories with several robots working together. We validate SBL's end-to-end capabilities through a real-world quantum-dot synthesis experiment. By shifting the role of human researchers from manually configuring and programming device automation to specifying scientific objectives, SBL makes scientific automation more accessible, flexible, and scalable. Project website: https://self-building-labs.github.io/
The evidence, {Z} = p(x | {M}), of a data-generating model {M} is a powerful tool in Bayesian frameworks: it enables model inference, model misspecification tests, and goodness-of-fit assessment as an alternative to standard discrepancy statistics, e.g. χ^2. While versatile, the evidence is notoriously difficult to compute, even when the likelihood is available. In both likelihood-based and simulation-based inference, estimating {Z} provides an immediate solution to high-dimensional goodness-of-fit or model misspecification tests: using {Z}(x) as the test statistic induces a minimum-volume level-α test. Such tests are essential to assess model fidelity, which is necessary to trust simulation-based parameter inference. Existing learned approaches largely target Bayes factors, which only measure evidence ratios. Instead, we provide accurate, fast, and amortized estimates of the absolute evidence. We present ENFR: Evidence Networks with Flow-matched References. Building on the Evidence Network framework of Jeffrey & Wandelt (2024), the proposed method first learns Bayes factors with respect to a flow-matched reference, from which the absolute evidence is recovered. We show improvement in estimation of {Z} over the flow-based baseline in all applications considered and the best performance of all density estimation methods considered in our benchmarks. We furthermore introduce and provide the proof for an architecture that jointly learns the individual evidences of a set of models \{{M}_i\}. We demonstrate the performance and scaling behavior of these approaches on data from a variety of scientific applications.
Many of the most important datasets in the physical sciences live natively on the sphere, and these data often carry no preferred position or orientation. Using methods that do not reflect this symmetry leads to far higher simulation requirements, which can be catastrophic for scientific analyses (forcing reliance on cheap, imperfect models that bias results). We present a novel spherical implementation of a gauge equivariant mesh architecture that is specifically designed for the Hierarchical Equal Area isoLatitude Pixelization ({}) of the sphere. The SO(3)-equivariant convolution is built from steerable filters, parallel transport and spin-weighted features. The architecture supplies the exact symmetry, so the network does not spend training data learning it. The convolution operations are constructed to give provably exact equivariance, given a band-limit. Our full CNNs can achieve SO(3)-invariance error at per-cent-level and lower, which is controlled through well-understood hyperparameters. On benchmarks, our technique gives the most accurate dense gradient regression and competitive cosmic microwave background foreground removal and denoising. The improved simulation efficiency matters most in simulation-based inference (SBI), where high-fidelity simulations are expensive and neural compressors require large training sets, so a fixed budget forces analyses with less accurate simulators. In cosmology lensing SBI, our technique yields the tightest posteriors at matched simulation count. This approach is a novel method that will enable new convolutional neural network analyses, including generative and inference tasks, for processes and data on the sphere.
Designing RNA sequences that reliably fold into specific secondary structures is essential for understanding their biological functions but remains a challenging computational problem. We propose CocoRNA, a cooperative multi-agent reinforcement learning framework for RNA inverse design. CocoRNA simplifies the design task by decomposing it into smaller sub-problems, each solved collaboratively by multiple agents. This approach reduces the complexity of the problem and improves the exploration of design policies. During training, a centralized critic uses global structural information to guide the agents, enabling them to jointly optimize their design strategies. As a result, CocoRNA learns high-quality RNA design policies that generalize effectively to unseen structures without additional training. Experiments on the Rfam dataset demonstrate that CocoRNA substantially outperforms state-of-the-art methods in both success rate and design speed. Further experiments on other biological sequence design tasks highlight the effectiveness and broad potential of CocoRNA for complex design tasks.
Speculative decoding typically characterizes speedup by draft tokens accepted per verification round. Lossless verification preserves the target model's output distribution and thus expected completion length, making this metric a meaningful efficiency proxy. Relaxed (lossy) verification accepts tokens that lossless verification would reject, potentially altering that distribution. We identify a length inflation phenomenon: relaxed verification lengthens completions, primarily by extending reasoning traces, largely offsetting apparent gains in accepted tokens per round. We evaluate existing training-free relaxed verification rules on twelve target-drafter pairs against lossless verification on identical prompts, measuring completion length, verifier rounds, wall-clock time, and task accuracy. At each rule's most relaxed evaluated setting, relaxed verification on average accepts 1.34as many tokens per round but produces 1.54longer completions. For rules with higher acceptance lengths, tokens accepted only under relaxed verification tend to have low target-model probability, contributing to length inflation. For rules that reduce verifier rounds, accuracy typically drops substantially. Further analysis traces some failures to continued reasoning that exhausts the budget needed to deliver a final answer. Overall, accepted tokens per round alone is an unreliable measure of decoding speed under relaxed verification. Completion length and verifier rounds must also be reported to assess actual efficiency.
New image-text-to-text model. Tags: nemotron_h_omni, image-text-to-text, nvidia, pytorch, nemotron-3.5, conversational, custom_code, en
Long-term memory enables language-model agents to personalize future interactions, but a finite memory bank cannot preserve every extracted fact. Existing memory gating policies are typically shared across users and therefore fail to account for user-specific patterns of future reuse. In this paper, we study memory gating at the fact level. We first propose a retrieval-based labeling strategy that labels each fact by whether it is later retrieved and incorporated into responses. We then formulate online memory gating as contextual apple tasting with delayed one-sided feedback, and propose Warm-Start UCB, which combines offline learning from existing data with online adaptation to the current user. Our theoretical analysis establishes a high-probability regret upper bound of {O}(Tεd{T}) when the delay window is at most O({T}), where T is the total number of rounds, ε is the initialization error, d is the dimension of the feature map, and {O}() hides constant and poly-logarithmic factors. The results of our experiment demonstrate that our method outperforms all baselines under different memory budgets and history lengths, establishing it as a promising personalized memory gating policy.
Predicting the compressive strength of fiber-reinforced high-performance concrete subjected to temperature exposure is challenging because to the intricate interdependencies of mixture composition, fiber properties, curing conditions, and temperature. A data-driven framework to predict compressive strength utilizing 1,204 experimental records containing a diverse array of material designs and exposure situations. This study evaluates eight machine-learning models and demonstrate that ensemble approaches routinely surpass individual learners. Both gradient boosting and extreme gradient boosting exhibit superior performance on unseen data, each attaining a R^2 of 0.903. Gradient boosting produces the minimal root mean square error (6.67 MPa), whereas extreme gradient boosting achieves the lowest mean absolute error (3.97 MPa) and mean absolute percentage error (10.60%). The models are further interpreted utilizing Shapley additive explanations and partial dependence analysis, which reveal temperature as the primary factor influencing compressive strength, succeeded by fine aggregate, superplasticizer, cement content, water-to-binder ratio, and water content. Strength diminishes significantly with rising temperature, albeit the extent of deterioration is contingent upon the specific combination design. The best performing models are subsequently implemented in a Python-based graphical user interface for expedited prediction. Our findings offer a precise and comprehensible methodology for evaluating temperature-dependent compressive strength and facilitate the practical, data-driven design of fiber-reinforced high-performance concrete.
While deriving text embeddings directly from frozen LLMs has emerged as a promising direction, existing methods focus almost exclusively on English, leaving multilingual settings largely unexplored. In this work, we present the first systematic study of multilingual training-free text embeddings in LLMs. Our analysis reveals a language-conditioned embedding geometry in which semantically equivalent sentences remain misaligned across languages. We hypothesize that language-specific variation can be disentangled from semantic content to improve embedding quality. To this end, we propose Paired-Residual Subspace Removal (PRSR), a training-free inference-time intervention that steers LLM representations toward a more language-invariant semantic space. PRSR first constructs paired residuals from multilingual parallel sentences to capture language-specific deviations. It then estimates layer-wise low-rank subspaces from these residuals and suppresses the corresponding components in the last-token hidden states. We conduct more than 200 monolingual evaluations across 18 languages using MTEB and MMTEB, along with cross-lingual bitext mining between English and over 200 other languages. Empirical results demonstrate that PRSR consistently improves the performance of existing training-free baselines in both monolingual and cross-lingual settings across different LLMs.
Sparse autoencoders (SAEs) explain foundation model representations by decomposing activations into sparse combinations of learned dictionary atoms. However, the learned dictionaries can vary across training runs, limiting the reliability and reproducibility of SAE-based analyses. We propose Consistent Sparse Dictionary Learning (ConSDL), which replaces the standard linear encoder with per-sample sparse coding. This is motivated by our synthetic analysis showing that coefficients from a single linear encoder pass are suboptimal compared with those obtained by per-sample optimization, suggesting that sparse coding is a reliable mechanism for dictionary learning. Across 16 synthetic settings, ConSDL achieves near-perfect dictionary and coefficient recovery. These gains translate to state-of-the-art cross-seed consistency across four vision and language settings, where ConSDL improves dictionary and coefficient consistency by 17.6% and 35.9%, respectively, over the average of six SAE baselines.
Rènyi differential privacy, based on Rènyi divergence, has become a notion of choice for privacy guarantees. However, outside the Gaussian setting, Rènyi divergence can be difficult to compute. In particular, Rènyi differential privacy guarantees that exploit task-specific information, as in Rènyi Pufferfish privacy, can be challenging. Here we use kernel Stein discrepancies based on escort distributions to provide certificates for Rènyi differential privacy. By designing the kernel to focus on the relevant privacy directions, we also derive task-aware privacy certificates. We provide exact identities for Gaussian and Laplace mechanisms and bounds for exponential mechanisms, with separate task-aware guarantees. A real data set example illustrates how the protected comparison set and the released subspace jointly determine the resulting certificates.
Transformer prefill reuses weights across tokens and is dominated by matrix multiplication and activation data movement; single-token decode has limited reuse and is dominated by weight and KV-cache reads. We present FUTRANSFORMER, a CUDA implementation of a Llama-style Transformer block for NVIDIA Hopper GPUs. It applies CODA's GEMM-plus-epilogue approach to inference, adding direct KV-cache placement, folding the fixed RMSNorm gain into weights, writing FP8 output directly with delayed scaling, and supporting prefill without padding. Decode uses INT4 projection weights and an INT4 KV-cache copy. Weights and keys follow Tensor Core fragment layouts for direct dequantization into MMA operands without full intermediate tiles. A block-diagonal Hadamard transform reduces cache quantization error from outlier channels. On one H100, prefill is up to 1.48x faster than compiled PyTorch FP8 and reaches 1.29 PFLOP/s. For gate/up projection with SwiGLU at the 8B shape, our BF16 path is 1.13x faster than CODA. Our FP8 path is 2.02-2.18x faster than the evaluated BF16 CODA path. Across 8B and 70B shapes at batches 1-32, INT4 decode is 1.3-2.4x faster than the faster of PyTorch's BF16 and INT4 blocks at each point: 2.1-3.3x faster than compiled, CUDA-graphed BF16 and 1.3-6.3x faster than the same block using PyTorch's INT4 projection kernel, which targets a single query row and loses to BF16 at batch 32. It is also 31-51% faster than our FP8 path. Complete Llama-3.1-8B decode takes 2.8 ms per step at batch one, versus 8.1 ms for the compiled transformers implementation. Decoding every WikiText-2 token through the INT4 weight path raises perplexity from 6.24 to 7.23 with round-to-nearest weights or 6.99 with GPTQ in the same format; the rotated INT4 cache adds 0.20. The kernels match a quantized reference computation within 0.001 perplexity.
Computational drug discovery requires agents to compose scientific operations and adapt to changing evidence and constraints. Here we introduce DrugHarness, an evolvable agent harness coupling composable scientific execution with conditional skill induction. Its environment integrates over 80 scientific operations, biomedical resources and task-specific code, preserving associations among candidates, results and artifacts. From execution trajectories and outcome feedback, DrugHarness induces action hypotheses with observable applicability conditions, recommended actions and supporting evidence. An independent review agent evaluates candidate skills derived from these hypotheses through source verification and, when needed, targeted execution trials. Admitted skills guide subsequent tasks and are revised through feedback. Evaluation on MolBench and SMDD-Bench demonstrates capabilities in molecular screening, optimization and constrained design. Without evolution, DrugHarness exceeds reported MolClaw-CC results by 10.8 percentage points in affinity-comparison accuracy and 55% in mean top-three active hits on MolBench. Retrospective evaluation on skill-development tasks shows that evolution increases Qwen's affinity-comparison accuracy from 62.2% to 81.1% and optimization success from 79.5% to 87.2%. In a prospective HPK1 study, DrugHarness achieves a more favorable median docking score than Biomni among system-specific candidates. A synthesized compound achieves a cellular IC50 of 14.19 nM, a 2.64-fold potency improvement over the best input reference, with activity competitive with two selected compounds designed by experienced medicinal chemists. These results support conditional skill evolution for scientific agents and demonstrate a workflow connecting computational drug design with experimental validation.
Primal-dual methods for constrained Markov decision processes are analyzed under a two-timescale assumption, with non-stationarity entering through two channels. In the additive channel, where the constraint level oscillates, the dual oscillation saturates at a floor set by the moving optimum and is amplified linearly by the timescale ratio. In the parametric channel, where the constraint sensitivity oscillates, a coherent modulation carries no resonant forcing at any depth: the dual update's stiffness modulation cancels the primal update's damping modulation. Instability instead comes from a mismatch between the constraint estimate used by the primal update and the measurement used by the dual update, producing a parametric resonance at twice the pair's natural frequency. The tolerated mismatch grows with the square root of the forcing bandwidth and collapses with the square root of the dual-to-primal step-size ratio. These results hold on the tangent linear-quadratic reduction around an active saddle, for one constraint and for K constraints under a common modulation and an isotropy condition. Driving both updates from the same estimate removes the resonant forcing but introduces a stationary offset equal to the estimator's bias. In a Lagrangian soft actor-critic agent, the multiplier locks onto the sub-harmonic at the timescale ratios its identified linear loop predicts and a coherent cost critic suppresses the lock-in, while a proportional (PID) term, predicted to leave the lock-in in place, suppresses most of it through the projection of the multiplier.
Speculative decoding has become a mainstream technique for accelerating large language model (LLM) inference by using a lightweight draft model to generate candidate tokens that are subsequently verified by the target model. However, agentic workloads introduce long and continuously evolving contexts and frequent multi-turn interactions. Under such workloads, we observe that existing draft models suffer from up to an 80% degradation in acceptance length, while maintaining their historical KV cache introduces substantial system overhead. In this paper, we identify the growing historical context as a common source of both problems and introduce DLite, a history-free speculative decoding framework for agentic AI. DLite directly reuses contextual hidden states from the target model and performs local speculative prediction without explicitly maintaining the historical context, transforming an increasingly complex modeling problem into local simple prediction problem. A lightweight sequential head further restores intra-block causal dependencies with low overhead. To effectively train this heterogeneous history-free architecture, we introduce a tailored two-stage training strategy. Experiments on general-purpose, long-context and agentic workloads show that DLite achieves 2-6 acceptance length and outperforms the state-of-the-art speculative decoding method, DSpark, up to 70%.
We present a transformer-based variational autoregressive network for sampling lattice systems with continuous degrees of freedom and apply it to the two-dimensional XY model near the Berezinskii-Kosterlitz-Thouless transition. The architecture is combined with physics-informed ingredients: locality-informed attention and approximate probabilities. The resulting sampler significantly outperforms existing neural samplers. We train the model on lattices up to 9696, verify with a mode-dropping estimator that no parts of the configuration space are missed, and reproduce the energy, magnetization and helicity modulus obtained with the traditional Markov Chain Monte Carlo algorithm.
Understanding how stochastic gradient descent learns internal representations in wide neural networks trained on rich target functions is a central problem in machine learning. We study this question in two-layer neural networks learning target functions represented by networks of the same architecture, with arbitrary nonlinearity, and with network width and input dimension growing proportionally. In this regime, standard approaches for describing the learning dynamics require tracking a diverging number of overlaps, which measure correlations between learned and target features, leaving no obvious description in terms of a few order parameters. Here, we develop a mesoscopic description of learning by characterizing the distribution of overlaps. In the early stages of learning, we find that a Gaussian description of overlap statistics reduces the learning dynamics to a few collective variables that track learning of the target function's linear and quadratic components. We then estimate the timescale of specialization, when Gaussian closure breaks down and individual learned features begin to strongly correlate with specific target features. We find that specialization in extensive-rank networks is accelerated via a quadratic shielding mechanism, whereby learning the linear and quadratic components of the target function filters gradient fluctuations. We finally describe how the activation function determines the pattern of specialization and characterize the subsequent refinement of learned features. Together, these results show how collective learning gives way to individual feature discovery and clarify when learning in large neural networks admits a simple statistical description.
