Papers

Large-scale datasets and fast simulators have enabled improvements in driving policies that appear safe and robust, yet strong performance in nominal scenarios can still mask flawed reasoning and unsafe heuristics. Summary scores from closed-loop simulators do not give significant insight into the policy, making it difficult to determine whether they truly predict the motion of surrounding vehicles, how the ego vehicle generates future plans, or whether they merely rely on brittle heuristics that happen to succeed in nominal scenarios. To better understand the limits and weaknesses of driving policies, we focus on probing for forms of prediction, i.e., where surrounding vehicles will move next, and planning, i.e., understanding how to generate safe trajectories. We focus on these two capabilities because they reflect behaviors expected of effective driving policies, and use their presence or absence to assess policy quality across data-driven behavior cloning and simulation-driven reinforcement learning policies. To evaluate the presence of these capabilities, we investigate them as a function of scale, asking whether the closed-loop gains from larger datasets and longer simulation training reflect stronger prediction and planning or merely better behavioral heuristics. We use linear probing and targeted perturbations in both imitation learning and reinforcement learning models to track when these internal signals emerge, plateau, or fail. Despite good closed-loop performance, policies often fail to form timely surrounding-vehicle predictions during near-collision events, revealing a limitation in the predictive signals available for ego planning. Finally, causal intervention shows that correcting mistaken predictions improves ego planning toward safer trajectories.

Full fine-tuning adapts large language models to new tasks but can erode capabilities they already possess. Existing remedies protect through proxies such as parameter distances, importance penalties, output matching, or dominant singular directions of the weights, but none directly asks which activation directions the preserved capability relies on. We argue that a capability is characterized more faithfully by the activation subspace it induces than by the singular geometry of the weight matrix, and develop function-space protection, instantiated as FORA (Function-space Orthogonal Residual Adaptation). From label-free calibration inputs, FORA estimates, per layer, the principal directions $Q$ of the input-activation covariance and forms a right projector $P_Q = I - QQ^T$. Paired with a left projector $P_U$ from the weight SVD, the update is $\Delta W = P_U M P_Q + U_2 D_{\delta} V_2^T$: a high-capacity branch structurally barred from reading capability-relevant function directions, plus a narrow spectral channel for controlled plasticity. The construction extends to parameter-efficient adaptation via $M \to (\alpha/r) BA$. Across three settings on Qwen3-1.7B, including COGS and GSM8K learned while preserving translation and translation learned while preserving math, FORA consistently improves preservation over weight-space projection and standard regularization, with only a small new-task trade-off in the math-preservation setting. A controlled ablation isolating the projection source shows that the advantage comes not from projection itself, but from projecting onto capability-derived rather than weight-derived directions. Code is available at https://github.com/zrui239/FORA.

Gaussian process inference is often limited by cubic computational costs, a challenge that becomes more pronounced in spatio-temporal settings where posterior inference is required over dense grids. While state-space SPDE formulations enable linear complexity in time, exact inference remains cubic in space and deteriorates further when observation locations are disjoint from the prediction locations, which inflates the number of considered spatial points. To address this, we propose the Vanilla-SPDE Exchange, which exploits an equivalence between the standard and SPDE formulations of GP inference to construct a hybrid scheme with improved computational cost. We demonstrate these gains through complexity analysis and numerical experiments.

Tensor Train (TT) decomposition is a powerful technique for analyzing high-dimensional data. Existing algorithms for computing TT decompositions can be categorized into two main types: conventional batch-based approaches and recursive online methods. In the context of streaming data, batch methods typically achieve higher reconstruction accuracy but often suffer from memory exhaustion, while online methods provide greater computational efficiency. In this work, we introduce Online TT-ALS (Alternating Least Squares), an algorithm that sequentially enforces orthogonality constraints. This approach allows for efficient and exact updates of the core tensor while maintaining high reconstruction accuracy. Theoretically, we prove that enforcing these orthogonal gauge constraints guarantees monotonic decrease of the local objective function and temporal smoothness. Computationally, our deterministic single-sweep update reduces the rank dependence from quadratic to linear, achieving an overall complexity of $\mathcal{O}(I^{n-1} r)$. Experimental results demonstrate that the proposed method outperforms existing online techniques not only in terms of mathematical approximation accuracy but also in human perception-based video quality metrics. Furthermore, compared to recent deep learning-based paradigms, our algebraic approach achieves speedups of several orders of magnitude. Consequently, our method exhibits high computational efficiency and is suitable for low-latency real-time processing applications.

This paper investigates knowledge distillation from a large reasoning model (DeepSeek-R1) to a compact student model (Qwen2.5-7B). Using historical problems from the John O'Bryan Mathematics Competition at Northern Kentucky University (2011-2025), we build a Chain-of-Thought (CoT) training corpus through a dual-agent framework. The dataset is used to fine-tune the student model with Low-Rank Adaptation (LoRA) on Apple Silicon hardware using the MLX framework. The base Qwen2.5-7B model achieves 64.67% accuracy on competition problems, while the DeepSeek-R1 teacher achieves 91.40%. An initial 1,000-iteration training run revealed severe overfitting, with validation loss reaching a minimum at iteration 200 before rising steadily. Based on this finding, we ran five independent training runs each limited to 200 iterations with varied random seeds to assess result stability. Across these five runs, the fine-tuned student model achieves a mean accuracy of 69.43% (std dev 0.17%) on the competition dataset, a 4.76 percentage-point improvement over the base model, and generalizes to 73.1% (std dev 0.18%) on the MATH-500 benchmark. We further study how response length affects answer quality across six reasoning levels (R1-R6): accuracy declines consistently from 69.43% at R1 (mean 220 words) to 41.9% at R6 (mean 31.2 words), with the two-person speed section most sensitive to token reduction. These results demonstrate that CoT distillation improves compact student models and that response length is a critical factor in mathematical reasoning quality.

Robot policies that remain broadly competent after deployment can degrade when dynamics, contact, geometry, actuation, or sensing differ from source conditions. We study post-hoc adaptation through structured output-space adapters: compact transformations of samples from a frozen base policy. We introduce Warp, a context-conditioned monotone bijective spline that enables nonlinear sample-dependent reshaping while preserving per-dimension ordering; Translation and Affine provide location-only and location–scale references. Across four ManiSkill tasks with controlled deployment shifts, Warp achieves the strongest recovery in a matched evolution-strategy (ES) adapter study, outperforming controls for spline parameterization, location–scale adaptation, and generic nonlinear capacity. Under PPO, the ordering becomes task dependent, showing that richer adapter structure does not automatically translate into better adaptation under a different optimizer. Finally, we test the practical benefit of this approach on physical SO101 peg insertion. Within an interaction-limited RLPD/SAC pipeline, Warp achieves comparable success to a strong stochastic residual while reducing median successful cycle time by approximately 30%. These results identify structured output-space adaptation as a useful design space for adapting frozen robot policies.

Specialist epilepsy expertise is scarce in resource-constrained settings. Clinical decision-support systems must adapt to local prescribing practices and recognize when specialist review is needed. We study pediatric epilepsy care in Uganda, predicting anti-seizure medication regimens from longitudinal clinic notes. General-purpose language models achieve non-trivial agreement with physician prescriptions, but neurologists' review reveals Western prescribing defaults that do not account for local practices. We introduce MANANA, a non-parametric prompt-learning framework that learns local prescribing guidance from a small patient-level training set. MANANA turns prescription errors into auditable prompt memory, with single-agent and multi-agent variants, and improves over classical ML models, direct LLM prompting, and prompt-optimization baselines across two independently collected Ugandan cohorts. The learned prompt trajectory also provides a basis for estimating uncertainty. Bayesian prompt averaging (BPA) combines predictions across this trajectory to produce prescription likelihoods and a deferral signal. Using the same MANANA-Multi trajectory, BPA improves top-1 physician-regimen agreement from 66% to 70% on Cohort A and from 73% to 75% on Cohort B while preserving top-3 coverage. On Cohort B, its most confident half of cases achieves 95% precision, and its most confident quarter achieves 99% precision, supporting deferral of lower-confidence cases for specialist review. These results suggest a path toward locally adapted clinical LLM systems that learn from limited site-specific data and focus scarce specialist attention on uncertain cases.

We propose OTCache, a training-free framework for accelerating diffusion sampling via caching schedule prediction. Existing graph-based caching methods reduce redundant computation by optimizing shortest-path objectives, but rely on an additive independence assumption, which often breaks down in the low NFE regime. To address this issue, OTCache models caching schedules across inference budgets as a smooth evolution in policy space, inspired by Optimal Transport (OT). The framework consists of three stages: (1) obtaining a high-fidelity reference schedule using a graph-based caching method under a conservative budget; (2) performing a lightweight anchor search under an extreme low-budget setting via Optuna optimization with an end-to-end perceptual objective; and (3) predicting schedules for target budgets via quantile interpolation between the reference and anchor policies using continuous warping representations. Experiments on FLUX.1 [dev], Qwen-Image, and HunyuanVideo show that OTCache achieves 4.5x, 4.7x, and 3.66x acceleration, respectively, while consistently improving generation fidelity over state-of-the-art caching baselines. This work provides a new perspective on accelerating diffusion models through Optimal-Transport-inspired schedule modeling. Code:https://github.com/UnicomAI/OTCache

Active flow control is a fundamental application in engineering. Recent advances in deep reinforcement learning have made progress in this field. However, the classical online RL approaches require extensive real-time interactions with the high fidelity environment, while each sensor configuration change necessitates whole policy retraining. All these factors result in prohibitive computational costs for real-world applications. In this work, we propose a novel offline RL framework that addresses both challenges through data-driven policy extraction. We develop a sensor position-conditioned architecture that enables a single policy network to adapt seamlessly to multiple sensor arrangements. The position-conditioned approach incorporated spatial relationship modeling through Point Attention layers to ensure the generalizability to varying sensor placements. We demonstrate the framework on two representative problems, mitigating chaoticity in the Kuramoto-Sivashinsky equation and flow control over airfoils governed by the Navier-Stokes equation. The result demonstrates that the policy extraction from the dataset provides unprecedented flexibility for sensor placement optimization. This approach represents a significant step towards adaptive, intelligent flow control systems.

Hard-constrained sequential decision systems have no certified way to spend the test-time compute of modern AI: executing the multi-step drafts of a learned policy or a frozen LLM forfeits the feasibility guarantee a trusted solver provides, while invoking the solver at every step forfeits the speed the AI offers. Certificate-Gated Prefix Acceptance (CGPA) closes this gap with a certified speculative-execution contract for untrusted AI agents: a trusted verifier rejects constraint-violating transitions exactly, a conformally calibrated value boundary gates the longest low-cost prefix within a per-segment regret budget, and the rest defers to the solver, so safety, regret, and speed decouple by construction. The contract drives every untrusted proposal source - adversarial drafters and six heterogeneous frozen LLMs (including a 12B model that violates constraints in 98% of direct rollouts) - to zero applied violations; a certificate-aware learned boundary, conformally calibrated, drives mean regret three orders of magnitude below unguarded acceptance, to within sampling noise of the stepwise oracle (95% CI spanning zero), and under calendar shift a learned proposal source overtakes it on 15 of 18 held-out days. On a deployment-scale unit-commitment instance it turns a frozen 8B LLM into a 2.96x per-episode wall-clock speedup at 2.1% regret, outpacing the domain heuristic (1.79x) and a safe receding-horizon baseline (1.07x): the more capable the untrusted source, the faster the certified system, at guarantees that never change.

In two-sided marketplaces with heterogeneous products, it is important to understand the causal relationship between additional supply and marketplace outcomes, such as the total quantity transacted or transaction value in the marketplace. This paper studies a causal machine learning approach to estimating this relationship across product segments. We use the Airbnb marketplace as an example, focusing on the impact of additional listing supply on total bookings, but the methodology applies to other two-sided marketplaces. Our approach combines double/debiased machine learning with a hierarchical Bayesian framework that leverages pre-existing knowledge as priors. We construct tractable and informative features for the model by leveraging measures of product segment similarity from the geospatial literature. We find that such a model provides plausible estimates of the marketplace returns to additional supply and strong out of sample performance.

Recent work has shown that well-optimized individual decision trees can match complex black box models in some settings, primarily in noisy domains. For the remaining settings, however, complex ensembled compositions of trees often achieve higher accuracy at the cost of interpretability, leaving practitioners with difficult modeling decisions along an accuracy-interpretability tradeoff. Ideally, we would like to classify as much of the data as possible with one or a small number of trees, achieving interpretability for most samples while maintaining state-of-the-art accuracy. We introduce Multistage Defer Trees: a sequence of sparse decision trees that each make predictions for most samples, while deferring a small proportion to the next tree in the sequence or, ultimately, to a black box. We demonstrate that we can train this model class to match the performance of complex tree-based ensembles while routing most samples through only one or a small number of sparse decision trees. We discuss a range of techniques for training these models while maintaining simplicity. Our method expands the accuracy–interpretability frontier in settings where single-tree methods remain insufficient, demonstrating that even when complex models are necessary, they need not be fully opaque.

Multicollinearity is a long lasting challenge in observational causal inference, especially in regressions – highly correlated independent variables make it hard to isolate their individual impacts on outcomes of interest. While common solutions such as shrinkage estimators and principal component regressions are helpful in prediction problems, a crucial limitation hinders their applicability to causal inference problems – they cannot provide the original causal relationships. To fill the gap, we present an innovative and intuitive solution, by employing hierarchical clustering to aggregate data in a way that effectively alleviates collinearity. This method is generally applicable to causal problems featuring multicollinearity. We use a marketing application to demonstrate how and why it works. Expenditures on different advertising channels often exhibit correlations, making it exceedingly difficult to separately measure their impact. Many previous studies proposed to leverage granular cross-sectional data for better identification but, to our knowledge, none explicitly addressed multicollinearity, which undermines causal identification even with granular data. We propose to hierarchically cluster geographic units based on marketing spend correlation to reduce collinearity, and to implement a Bayesian Marketing Mix Model with cluster-level data. Such clustering happens in two steps – we first normalize and demean geo-level data to establish a common scale and to eliminate the common trends; we then calculate pairwise distance to summarize marketing spend correlation between geos and cluster the ones with moderate to strong correlation. Both descriptive evidence and regression analysis affirm that such hierarchical clustering effectively mitigates collinearity and facilitates the separate identification of the impact of different marketing channels.

High test accuracy and good aggregate calibration do not show whether an individual prediction is structurally supported by its evidence. In tabular decision systems, failures often occur when a feature family becomes unavailable, delayed, noisy, stale, or low-trust while the model remains highly confident. Existing calibration, uncertainty, selective-prediction, explanation, and perturbation methods provide scalar scores or attribution maps, but not a recomputable audit object answering: under a declared evidence-failure protocol, what trajectory makes this prediction lose support? We introduce Counterfactual Fragility Certificates (CFC), a model-agnostic protocol-level audit certificate-not a formal robustness certificate-that maps each prediction into an ordered evidence-failure trajectory summarized by greedy flip budget, normalized margin-collapse area, degradation thresholds, and fragility dominance score. Across seven tabular benchmarks and strong linear, tree-based, boosting, and neural baselines, CFC-FDS identifies independently brittle high-confidence cases with 0.915 AUROC, improving over the strongest non-certificate score by +0.405. The advantage persists across perturbation, permutation-importance, group-SHAP, baseline-choice, seed-variance, budgeted-review, and naturalistic field-unavailability checks. Under a 20% review budget, CFC-FDS captures 88.9% of brittle high-confidence cases, compared with 31.8-37.4% for confidence and energy scores. We also evaluate fragility-aware regularization and brittleness-aware temperature correction as secondary uses. CFC provides a concrete reliability framework for exposing high-confidence brittleness missed by ordinary score-centric evaluation.

Resting-state functional magnetic resonance imaging (rs-fMRI) has enabled non-invasive mapping of functional brain interactions for computer-aided diagnosis, yet most existing approaches reduce inter-regional relationships to correlation-based edge weights. Such representations capture co-fluctuation strength but obscure how information is shared across brain regions. Because brain disorders may disrupt not only connectivity strength but also the organization of redundancy, uniqueness and synergy, traditional functional connectivity may miss disease-relevant information structures. Here we introduce IID-GCN, an interpretable graph learning framework that decomposes rs-fMRI interactions into redundancy, uniqueness and synergy graphs using partial entropy decomposition. These information-specific graphs separately characterize shared, region-specific and jointly emergent components of brain activity. A multi-channel graph convolutional network then integrates the decomposed graphs through edge recalibration, cross-information interaction, ROI-attention readout and channel-attentive fusion. Across three datasets, IID-GCN consistently captures complementary diagnostic information beyond traditional functional connectivity. The learned information profiles reveal disorder-specific patterns of altered redundancy, uniqueness and synergy, suggesting that brain diseases reshape functional information organization rather than merely changing connection strength. These results establish information-decomposed brain graphs as an interpretable representation for rs-fMRI-based diagnosis. Our code is available at https://github.com/Zdy12/IID-GCN.

Restoring communication for people who have lost the ability to speak or move after a brain injury is a major challenge. While intracranial implants now enable high-performing brain-computer-interfaces, non-invasive alternatives are still lagging behind. Here, we present Brain2Qwerty v2, a model that can decode the production of natural sentences solely from real-time magnetoencephalography (MEG) recordings. By collecting 22,000 sentences typed by nine subjects, each recorded for 10 hours, our model leverages character, word and sentence-level representations to achieve an average word error rate (WER) of 39%. For our best participant, the model accurately decodes half of the sentences with one word error or less. Critically, decoding accuracy log-linearly improves with data volume, suggesting that the performance gap with intracranial approaches could be partially bridged through data scaling. We show that AI enables this performance in three main ways: the substitution of hand-crafted pipelines for event detection with deep learning, the finetuning of large language models to extract semantic representations, and the deployment of AI agents to iteratively refine our decoding pipeline via automated code development. Together, these results show that non-invasive brain-to-text decoding starts to operate at a level of accuracy previously thought exclusive to surgical implants, opening a path toward safe and efficient brain-computer-interfaces.

Large language models (LLMs) are often compressed through static parameter pruning or dynamic token-level computation, yet aggressive sparsification can trigger rapid performance degradation beyond an essential sparsity boundary. This work asks whether combining these two mechanisms can delay such degradation by distributing the compression burden. We study a minimalist compound sparsity framework that first applies low-rank approximation and channel pruning to obtain a statically compressed backbone, and then introduces lightweight routers for per-token dynamic layer skipping. This design enables independent control of parameter sparsity and token-level computation sparsity. Experiments across language understanding and modeling benchmarks show that compound sparsity consistently outperforms single-mechanism compression under the same total sparsity, delaying the decay point on understanding tasks and preserving stronger modeling performance. Further analysis reveals cross-dimensional interference between parameter pruning and token skipping, and shows that near-balanced allocation is most effective under a fixed sparsity budget. These results demonstrate that compound compression provides a practical way to improve LLM compression, while revealing a broader cross-dimensional sparsity boundary that ultimately limits further compression. Code will be available at https://github.com/EIT-NLP/LLM-Pruning.

Post-hoc calibration for time-series classification usually remaps output scores, but deployment decisions such as trust, abstention, and review depend on whether a confident prediction is supported by the current temporal signal. We address three time-series reliability gaps: identical confidence values can hide different temporal support, average calibration can miss false high-confidence errors, and output-space recalibration offers limited input-linked auditability. We introduce a validation-gated fixed-label reliability policy that keeps the backbone prediction unchanged while estimating whether it should be trusted. The method combines output-side cues with whole-sample spectral descriptors, including band energy, entropy, peak dominance, period support, and phase stability, to form a scalar reliability estimate and diagnostic band-level evidence. A validation gate enables spectral conditioning only when correctness ranking improves without breaching FalseConf@0.9 or AURC tolerances; otherwise it reverts to the safer output-space baseline. Across eight heterogeneous UCR/UEA datasets, eight time-series backbone families, and standard recalibrators, the unconstrained method improves fixed-label selective-reliability metrics on the matched evaluation subset, raising Corr-AURC from 0.693 to 0.779. The validation-gated policy further improves Corr-AURC to 0.786 and reduces FalseConf@0.9 to 0.094. These results suggest that reliability estimation for time-series classifiers benefits from bundling output confidence with spectral evidence, while validation gating prevents unsupported spectral conditioning.

Calibration is usually evaluated in aggregate, but the most dangerous failures are often local: predictions that remain highly confident despite being wrong. We study this failure mode as false-confidence concentration, the extent to which confident errors occupy compact, discoverable regions of prediction space. We introduce FALCON-Discover, a post-hoc, model-agnostic framework that ranks predictions using discrepancy signals from confidence, local support, neighborhood agreement, and perturbation stability. Across seven binary tabular datasets, four seeds, five-fold cross-fitting, and strong learners including XGBoost and CatBoost, we find that false-confidence concentration is recurrent but regime-dependent. At the main confidence threshold, discrepancy-based ranking substantially outperforms the strongest validation-selected calibration or trust-scoring baseline in the strongest regimes, while raw confidence recovers little dangerous-error mass. The best detector varies across datasets: learned discrepancy is strongest when multiple cues must be combined, whereas stability-centered ranking works best when local decisional fragility dominates. These results show that dangerous overconfidence is better treated as a family-level discovery problem than as a single-score calibration problem, and motivate calibration strategies that explicitly target regions where confidence, support, and stability diverge.

Antibody expression ranking is a critical task in antibody design, yet its modelling is severely hindered by the scarcity of labeled experimental data. To address this, we propose a unified preference-based learning framework that integrates scarce quantitative expression data with large-scale weak positive supervision from immunization data. We adapt Direct Preference Optimization (DPO) to protein language models by introducing a union-masked log-likelihood approximation and IMGT-based alignment, enabling efficient training on variable-length sequences. Evaluating on a diverse internal dataset of 1254 labeled sequences and 4 million unlabeled camelid-derived antibodies, we show that our method consistently outperforms baselines on most metrics. Our results demonstrate that preference learning can effectively learn from weak supervision, providing a scalable solution for antibody expressibility optimization in data-constrained settings. Project page: https://kisoji-biotechnology-inc.github.io/Preference-Expression-Ranking/.

Dyadic and circular convolution can both be computed in $O(N\log N)$ time using the Hadamard transform and the FFT-computed discrete Fourier transform (DFT), respectively. The Hadamard transform is preferable for its real-valued sign flips, yet its substitution for the DFT introduces algebraic error. We present three complementary results that characterize this error. First, we identify exact error cancellation: two input and two output positions are universally error-free, and no reordering of the output can eliminate this error. Second, the error operator is nearly full rank, while its null space has only logarithmic dimension. Third, the expected error is governed by a single alignment scalar, with a closed-form expression obtained by averaging over random filters. In general, the substitution error asymptotically doubles the output energy, except for filters in the universal zero-error subspace, which incur no error. Collectively, these results show that the substitution error is structured, predictable, and governed by alignment.

We study binary classification problems whose decision sets are given by definable sets in o-minimal expansions of the real field. Motivated by cell decomposition of definable sets, we introduce traceable sets as a classical proxy for definable decision regions and analyze their approximation by ReLU neural networks. Under uniform bounds on the number of connected components and suitable $C^m$ extensions for the boundary functions, we prove that characteristic functions of traceable subsets of $[-1/2,1/2]^n$ can be approximated in $L^p$ to accuracy $\varepsilon>0$ by ReLU neural networks of size $\mathcal{O}(\varepsilon^{-p(n-1)/m})$, with depth independent of $\varepsilon$ and polynomially bounded weights. This establishes quantitative approximation rates for certain definable collections in o-minimal structures using ReLU neural networks. The same approach also yields the stated approximation rates for a subclass of definable maps $[-1/2,1/2]^n \to \mathbb{R}$. We then combine the approximation capabilities with entropy estimates for ReLU neural network classes to obtain statistical learning rates for empirical risk minimization with hinge loss. For $N$ uniformly distributed samples, the resulting classifiers achieve expected misclassification error of order $N^{-m/(m+pn-p)}$ up to an arbitrarily small polynomial loss.

Advances in deep learning architectures and representations have enabled ML-driven chemical property prediction, but state-of-the-art (SOTA) models have remained largely confined to independent codebases and lack support for diverse chemical species. This work introduces ElemeNet, a unified, general-purpose software package for molecular machine learning. The ElemeNet software package enables the training of advanced ML models for diverse properties and datasets with an enlarged range of elemental compositions. We define molecular representations compatible with elements 1-100, supporting diverse organometallic and biological systems in addition to organic chemistry already well-served by the Chemprop ML toolkit. As well as more common atom-, bond-, and molecule-level predictions, we introduce moiety predictions. We also natively define optional conditioning on charge and spin states. Advanced E(3)-equivariant and transformer architectures are supported, as well as classical 2D models, with all classes including built-in uncertainty quantification through deterministic and statistical measures. We benchmark our protocols for ML model training against representative datasets from organic, inorganic, coordination, and biological chemistry, achieving competitive and SOTA performance relative to literature baselines and favorable scaling to millions of molecules. The entire workflow is exposed through a concise command-line interface, lowering the barrier to entry for non-expert users. We anticipate ElemeNet will empower non-computational researchers to leverage modern deep learning methods across the chemical and physical sciences.

We introduce the Neuro-Bayesian-Symbolic Residual Attention Shallow Network (NBS-RASN), a hybrid neural architecture for explainable cybersecurity risk assessment in open-source ecosystems. Unlike deep models that trade interpretability for accuracy, our shallow network encodes domain knowledge, causal reasoning, and expert judgment as differentiable components. It uses 80 interpretable neurons across 12 layers, including a gatekeeper that enforces five epistemological axioms - precision, causality, falsifiability, transparency, and completeness - as hard constraints before propagation. Despite limited depth, the network exhibits deep-learning traits via residual attention and feedback loops, learning complex risk patterns without becoming a black box. It produces fully decomposable scores: a deterministic weighted component plus an expert adjustment, with each adjustment traceable to named amplifiers (blast radius, propagation speed, structural nature, default exposure, exploitation pattern, institutional criticality). We validate on 20 open-source projects covering all OWASP Top 10:2025 categories and language risk classes, achieving confidence scores of 0.79-0.97, and show that explainability is guaranteed by design, not by a training algorithm. This challenges the assumption that deep learning requires deep networks, proving that shallow networks with deep reasoning can outperform opaque models in high-stakes cybersecurity, where interpretability is essential.

Micro-ultrasound ($\mu$US) is a new, emerging, and promising imaging modality for prostate cancer (PCa) detection, but accurate identification of suspicious tissue remains highly dependent on clinical experience, leading to substantial inter-observer variability. Machine-learning assistance can reduce this variability; however, training reliable deep models is challenging because supervision is sparse and noisy – typically limited to core-level histopathology outcomes (e.g., cancer grade and its percentage in a biopsy core) without pixel-level lesion annotations and under severe class imbalance. We introduce Prost-RL, which reframes $\mu$US PCa detection as a spatially aware, policy-driven inference problem by learning where to look before decoding. Prost-RL integrates a lightweight reinforcement-learning policy into a foundation-model encoder-decoder to generate interpretable spatial attention maps that act as soft prompts for both cancer-likelihood heatmap prediction and image-level classification. We further propose Adaptive Policy Optimization (APO) to stabilize hybrid supervised-RL training and a noise-robust objective combining symmetric cross-entropy with negative-entropy regularization to mitigate weak-label noise and encourage sharp localization. On a cohort of 6,607 biopsy cores from 693 patients across five clinical sites, Prost-RL achieves $79.0\pm3.5$ AUROC with $64.6\pm6.3$% sensitivity at 80% specificity for core-level detection (+2.1 AUROC and +4.5 sensitivity points over the strongest baseline), and $79.3\pm5.8$ AUROC for clinically significant cancer classification. The learned policy highlights biopsy-aligned regions, providing transparent, spatially grounded evidence alongside quantitative risk predictions. Code is available at: https://github.com/DeepRCL/Prost-RL.

Deep learning methods have vastly expanded the capabilities of motion planning in robotics applications, as learning priors from large-scale data has been shown to be essential in capturing the highly complex behavior required for solving tasks such as manipulation or navigation for autonomous vehicles. At the same time, model-based planning algorithms based on search or optimization remain an essential tool due to their flexibility, efficiency, and the ability to incorporate domain knowledge via expert-designed algorithms and objective functions. We propose a new generative framework to unify these two paradigms. First, we learn an autoencoder with a high compression ratio and a latent space of hierarchically ordered, discrete-valued tokens. Leveraging both the dimensionality reduction and the hierarchical coarse-to-fine structure learned by this autoencoder, we then perform motion planning by directly searching in the latent space of tokens. This search can optimize arbitrary objective functions specified at test time, providing a large degree of flexibility while maintaining efficiency and producing realistic solutions by relying on the generative capabilities of the highly compressed autoencoder. We evaluate our method on nuPlan and the Waymo Open Motion Dataset, showing how latent space search can be used for a variety of guided behavior generation tasks, achieving strong performance for closed-loop motion planning and multi-agent guided scenario synthesis without requiring any task-specific training.

Generative Astrodynamics is advanced in this work by extending generative modelling to an orbit determination problem in the cislunar environment. The task is formulated as conditional density estimation, aiming to infer the probability distribution of the initial state from angles-only measurements over short observation arcs. A normalising flow is trained on perturbed topocentric observations from Near Rectilinear Halo Orbits, enabling a flexible and potentially multimodal posterior representation. Given new measurements, the learned density is sampled to generate statistically consistent and physics-informed state hypotheses. These estimates are refined via nonlinear least-squares minimisation, providing a competitive warm start for classical algorithms.

While neural network control policies are powerful, their deployment on safety critical systems depends on ensuring that they obey strict constraints. Existing work often treats safety as a metric to optimize for, which competes with other performance objectives, if training converges at all. Instead, we introduce ShardNet, a neural network architecture that strictly enforces unions of polyhedral constraints by construction, using a differentiable projection layer parameterized by a classification network. The key insight is to embed safety into the neural network's structure, allowing performance to be optimized independently because formal safety guarantees are always given. In contrast with existing neural architectures that can only enforce simple convex constraints, ShardNet enables the first safe-by-construction synthesis of forward-invariant neural network controllers on closed-loop systems where safety constraints are expressed as nonconvex unions of polyhedras or learned value function level sets. To support this, we also introduce a technique to verify and train such value functions correctly as rectified linear unit (ReLU) networks, which has not previously been possible. On double integrator benchmarks drawn from the literature, ShardNet policies maintain 100% safety on verified sets and achieves significantly lower objective loss compared to existing formal methods. Furthermore, our value function training technique also produces safe sets more than 3 times larger than existing verification approaches.

Modern text-to-image diffusion models, such as diffusion transformers (DiT), rely on timestep or prompt embeddings to modulate the strength of the denoising process in each timestep. While this modulation communicates the current noise level, it does not provide any quality-aware information, which can lead to generated images that are unaligned, visually inconsistent, and lacking in fidelity. In this paper, we propose the Quality Representation Module (QRM), a lightweight transformer module that learns a quality-aware representation based on existing model inputs, and produces a set of vectors $M_{qrm}$. These vectors adjust the adaptive LayerNorm modulation within the DiT transformer blocks, thereby injecting a quality-sensitive signal into the denoising parameters. The QRM introduces no significant changes to the sampling schedule or diffusion backbone. Experiments include ablations on QRM training losses and architectures, as well as empirical results demonstrating consistent image quality improvements over baseline DiT-based models.

Two-sided marketplaces connect distinct user groups whose interests often conflict – improving outcomes on one side could degrade the other side's experience. To address this challenge, we deploy an integrated framework for personalizing free-value thresholds – a policy governing the scope of complimentary services for job listings – across a two-sided job marketplace connecting millions of employers and job seekers. Our personalized policy delivers statistically significant and economically sizable lift in the target metric while respecting engagement guardrail constraints. Direct application of standard uplift methods proves insufficient here for two reasons. First, cross-side externalities demand multi-objective optimization: maximizing employer-side metrics risks harming job seeker engagement, with effects varying substantially across job segments. Second, marketplace interference necessitates cluster-level randomization, limiting us to few discrete treatment levels – effectively a form of positivity violation that rules out methods designed for continuous treatments. We contribute an integrated framework with three components. Our ensemble-based hybrid ranking models target and guardrail metrics separately, cutting guardrail risk by over 10% for equivalent target gains compared to single-objective approaches. A treatment effect extrapolation method extends our estimates from limited experimental variation to untested policy levels, relying on monotonicity assumptions that we validate empirically. Finally, we present production deployment, where post-launch data confirms both extrapolation accuracy and guardrail compliance. Our deployed system demonstrates that principled methodology can enable meaningful personalization even when experiments are severely constrained and different objectives compete – common conditions that characterize many real-world marketplaces.