Machine Learning
Protocol Choices Matter More Than the Aggregation Algorithm: Federated Learning for In-Hospital Mortality Prediction in Care-Unit and Multi-Hospital Federations
Rodrigo Tertulino, Ricardo Almeida and Laércio Alencar
Federated learning allows hospitals to train a shared mortality model without pooling their records, but published comparisons of aggregation strategies rarely control the evaluation protocol. This study compared seven strategies (FedAvg, FedProx, SCAFFOLD, FedAdagrad, FedAdam, FedYogi and FedCluster) on two federations built with one pipeline: 12 care units of a hospital in MIMIC-IV and 49 hospitals in eICU-CRD. Each strategy was tuned and selected on validation data by the same rule, and every comparison was repeated across 10 seeds with Friedman and Holm-corrected tests. SCAFFOLD ranked first in both federations (AUC-ROC 0.886 and 0.819) and in 17 of 18 variants, but its margin over the runner-up never exceeded 0.008, and a control sharing its local optimizer attributed most of its margin over FedAvg to drift correction. On the multi-hospital federation,
federated training matched centralized training. In the care-unit federation, three protocol choices changed discrimination by more than the choice of strategy did: discharge-coded predictors (+0.038 in AUC-ROC), client-level SMOTE (up to -0.074), and evaluating the last instead of the best validation round (up to -0.084). Platt scaling on validation data repaired the risks distorted by imbalance corrections without loss of discrimination. Studies should therefore fix the protocol before ranking
algorithms.
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Machine Learning · Cross-listed from cs.RO
Value-Preserving Action Quantization
Max Muchen Sun, Jueun Kwon, Benjamin Riviere et al. (+1 more)
Search-based policy learning, such as Monte Carlo tree search (MCTS), offers the flexibility to trade runtime computation for data efficiency and adaptation to novel environments. For
robot learning, however, applying search requires discretizing the continuous action space and associated dynamics, typically through action quantization. While reconstruction-based quantization is sufficient for representing the continuous action space alone, policy learning additionally requires the quantized actions to preserve their effects on future states and values. We show that such requirement is not necessarily captured by action reconstruction error. Instead, we prove that the error in the value function resulting from action quantization is tightly bounded by the reconstruction error of state reachability under the quantized actions. Based on these results, we propose value-preserving action quantization (VAQ), which quantizes actions by preserving state reachability. We further combine VAQ with MCTS (VAQ-MCTS) as a value-preserving, search-based policy learning framework for behavioral cloning. Using a wide range of object pushing tasks as a controlled
benchmark, we evaluate VAQ-MCTS against state-of-the-art behavioral cloning methods. VAQ-MCTS matches or exceeds their performance under standard settings, while substantially improving data efficiency and robustness to heterogeneous demonstrations, while enabling zero-shot adaptation to novel environments. Hardware experiments further demonstrate the effectiveness of VAQ-MCTS, completing all 30 real-world object pushing trials with only 10 minutes of demonstration data.
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All authors Max Muchen Sun, Jueun Kwon, Benjamin Riviere, Todd Murphey
Machine Learning · Cross-listed from cs.CV
HybridDualPathNet: Cross-Fusion Attention of EfficientNetV2 and Swin Transformer for Brain MRI Classification of Alzheimer's and Parkinson's Disease
Jarpula Nirjala and Rahul Patel
Separating Alzheimer's Disease (AD), Parkinson's Disease (PD), and Healthy Controls (HC) using structural MRI remains challenging because disease signatures overlap and model performance can be strongly affected by data partitioning. We present HybridDualPathNet, a hybrid architecture combining EfficientNetV2-S for local features and Swin-Tiny for global context through a Cross-Fusion
Attention (CFA) module. We evaluate the model in two experiments. First, on the Kaggle APD-3-Class
dataset using an image-level split, the model achieves 98.25% accuracy. Second, on a combined Kaggle and Alzheimer's Disease Neuroimaging Initiative (ADNI)
dataset containing 17,859 slices, we use a per-source split with patient-wise separation for ADNI subjects. In this setting, the model achieves 73.37% standard accuracy and a macro AUC of 0.880. Source-stratified evaluation reveals a substantial domain gap, with 91.2% accuracy on Kaggle test images and 59.2% on ADNI test images. Temperature scaling reduces expected calibration error from 0.130 to 0.015, while split-conformal prediction achieves 89.5% coverage. Saliency analyses using Grad-CAM++, Integrated Gradients, and occlusion indicate that model activations concentrate on
brain tissue. These results highlight the importance of patient-level separation, cross-
dataset evaluation, and uncertainty estimation when assessing MRI classification systems. The findings also show that strong performance on a single
dataset does not necessarily translate to reliable generalization across imaging cohorts.
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Machine Learning · Cross-listed from cs.CR
Tight End-to-End Accounting for Differentially Private Synthetic Data
Georgi Ganev, Vadym Doroshenko, Arun Ganesh et al. (+3 more)
Differentially private (DP) pipelines often combine heterogeneous mechanisms, yet their guarantees are best analyzed using different notions of
privacy (e.g., bounded range, zCDP, ADP). When composing them, we have to analyze the guarantees through a reduced common representation that loses accounting precision. This issue is particularly relevant in DP synthetic data generation, where data preprocessing, generation
algorithms, and DP-SGD could appear within the same pipeline. We develop novel tools for tight end-to-end accounting of such compositions using
privacy loss distributions (PLD), $f$-DP, and Gaussian DP (GDP). In particular, we derive PLD and GDP analyses of bounded-range mechanisms such as the Exponential mechanism. Building on these theoretical results, we introduce AIM-GDP, a GDP-native variant of AIM (a state-of-the-art DP synthetic data mechanism) that enables easy composability with complex pipelines via PLD, attack-aware risk calibration, and tight end-to-end auditing while consistently achieving better utility; and MixCal, an
algorithm for calibrating adaptive mixed compositions using PLD accounting. Overall, our tools enable tighter end-to-end accounting and thus less noise at the same
privacy level in DP synthetic data pipelines.
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All authors Georgi Ganev, Vadym Doroshenko, Arun Ganesh, Juan Felipe Gomez, Ryan McKenna, Bogdan Kulynych
Machine Learning
LLM-to-Flow Distillation: Teaching Natural Language Goals to Scientific Generators
Riccardo De Santi, Federico Di Gennaro, Angelo Gnazzo et al. (+6 more)
Generative discovery in science requires coupling high-level scientific
reasoning with the ability to generate samples respecting the structure of a design space. Yet these capabilities remain largely separated: foundation LLMs encode broad chemical and biological knowledge, while domain-specific flow- and
diffusion-based generators capture the priors needed to produce valid sequences and geometries. We study how to align such scientific generators to high-level natural-
language discovery goals without requiring an explicit proxy reward, which is often unavailable or poorly captured by learned predictors in experimental sciences. We introduce LLM-to-Flow
Distillation (LFD), where a frozen LLM acts as an adaptive teacher for a domain-specific generator. Given a goal such as 'generate peptides with promising anticancer activity', the teacher constructs a curriculum of intermediate sub-goals aware of the flow's current capabilities, and progressively directs them toward the original discovery goal. At each round, the LLM judges sampled candidates under the current objective. These judgments induce preferences that are iteratively distilled into the generator through DPO. This procedure provides dense learning signals even when the initial model places negligible probability on designs satisfying the final goal, enabling adaptation toward poorly covered, out-of-distribution regions. Experiments on therapeutic peptides and small-molecule structure design demonstrate that LFD enables a new form of generative control: aligning arbitrary domain-specific scientific generators to scientific discovery tasks expressed via high-level natural-
language goals.
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All authors Riccardo De Santi, Federico Di Gennaro, Angelo Gnazzo, Sophia Tang, Pranam Chatterjee, Fanny Yang, İsmail İlkan Ceylan, Michael M. Bronstein, Andreas Krause
Machine Learning
MIRRA: Fast, High-Fidelity Molecular Generation with Chemistry-Informed Discrete Flow Matching
Ge Sun and Juan J. de Pablo
Fast, high-fidelity molecular generation requires accurate chemical choices and efficient sampling. Chemical building blocks reduce graph size, but make each node a choice among tens of thousands of related identities. We introduce MIRRA (Molecular Identity Representation, Refresh and Assembly), a discrete flow-matching generator that learns from chemical knowledge and evaluates identity probabilities only when needed, while keeping every identity in its vocabulary available. Chemical features share information across related blocks, and learned identity corrections distinguish them in molecular context. By deciding which positions will refresh before computing their probabilities, the sampler avoids unused predictions while preserving each sampling transition. Against the strongest baselines in each task, MIRRA reduces chemical and graph distribution errors on ZINC250k by 29-31% and 53-60%, respectively, with generation up to 8.6 times faster. Property targeting yields an estimated 7.8-20.8 times more distinct novel hits per second. On a held-out
polymer test set, MIRRA achieves 100% periodic validity with known chain
topology, versus 57.0% for a
polymer variational autoencoder. These results demonstrate fast, high-fidelity generation with the full chemical vocabulary available throughout sampling.
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Machine Learning · Cross-listed from physics.chem-ph
Solvating machine-learning interatomic potentials for solution-phase chemistry
Anton Z. Ni and Joonho Lee
Most machine-learning interatomic potentials (MLIPs) are trained on gas-phase data, which limits their use for chemistry in solution. Here, we introduce AnySolv, a transferable implicit solvation potential that provides solvent-dependent energy and force corrections to existing gas-phase potentials without retraining them. It is trained on 1.4 million solvation energies and forces computed with density functional theory (DFT) and SMD in 36 solvents, spanning charged, open-shell, and transition-state structures. Because solvents are represented by continuous physical descriptors, AnySolv supports 179 solvents, including those absent from training. On external
benchmarks, AnySolv reproduces DFT-SMD solvation energies to 2-4 meV mean absolute error at more than three orders of magnitude lower cost, and it matches the accuracy of DFT-SMD against experimental solvation free energies. This enables screening of the mechanisms of 120 nucleophilic aromatic substitution reactions in six phases as well as molecular dynamics simulations that reproduce the experimentally observed solvent-dependent conformational preferences of alanine dipeptide. By providing transferable solvation corrections to existing MLIPs, AnySolv enables scalable simulations of solvent-dependent chemical reactivity and molecular dynamics.
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Machine Learning
CodeLift: Your Test Suite Is Secretly a Dense SWE Curriculum
Junjielong Xu, Huachao Zhu, Alyssa Wu et al. (+2 more)
The pass-all-test binary reward has become a standard recipe for training software engineering
agents, but its sparsity eliminates difference of partially correct patches. The test pass-rate is a natural alternative. However, we find that it is not a reliable indicator of patch quality. A functionality being tested can be covered by either one challenging test or one hundred trivial tests, where the majority might be already satisfied pass-to-pass tests. We introduce CodeLift, a reinforcement learning method that dynamically calibrates pass-rate rewards, turning the test suite into an adaptive curriculum. At each iteration, CodeLift groups tests that kill the same patches and patches that pass the same tests, then gives more weight to test groups that fewer patch groups pass. This reduces the impact of majority simple tests and focuses more on what is still challenging. Within each rollout, CodeLift applies the same scoring rule to repository snapshots, assigning credit to useful actions even when later ones introduce regressions. Experiments on SWE
benchmarks show that CodeLift consistently improves pass@1/2/4/8 over binary and pass-rate baselines. Analyses show that CodeLift provides dense, stable learning signals and unlocks the inherent curriculum in the test suite.
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All authors Junjielong Xu, Huachao Zhu, Alyssa Wu, Zhichao Hu, Pinjia He
Machine Learning
Compute-optimal data scaling for neural surrogates via multi-fidelity training
Paul Setinek, Fabian Paischer, Nils Thuerey et al. (+2 more)
Neural surrogates for Partial Differential Equations (PDEs) are usually trained on synthetic data from numerical simulators. As models grow and scaling laws demand larger
datasets, the cost of data generation often outweighs the training cost and becomes the bottleneck in the scaling quest. Unlike data in other domains, however, each PDE sample has a tunable cost that depends on its numerical fidelity, with the resulting cost-accuracy trade-off governed by known convergence rates. We exploit this property by formalizing neural surrogate training as a function of both data quantity and fidelity under a fixed data generation compute budget, treating fidelity as a fine-grained discrete spectrum rather than a binary distinction. Building on this, we show that multi-fidelity training enables Pareto-optimal error scaling against data generation compute. By using simulations at lower fidelities as an additional training signal, training on the optimal fidelity mixture matches the accuracy of high-fidelity-only training, with up to $6.3\times$ less data generation compute across our settings. We validate these findings across six PDE problems spanning structured grids and unstructured meshes, two distinct error sources (discretization and iterative-solver error), and four surrogate architectures, totaling over 7,000 training runs.
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All authors Paul Setinek, Fabian Paischer, Nils Thuerey, Johannes Brandstetter, Felix Koehler
Machine Learning
Density-Matrix Reinforcement Learning
Chiuman Ho
What information does a reinforcement learning policy omit? At each state, a standard policy stores one probability per action. It has no place to record how actions relate to each other, such as which pairs go together and which conflict. We ask when this missing structure matters, and we give exact answers. We store the policy at each state as a density
matrix, a positive semidefinite, unit-trace
matrix borrowed from
quantum information theory. We use it here as a purely classical data structure, computed on ordinary classical hardware. The diagonal holds the usual action probabilities. The off-diagonal entries, called coherences, are new parameters. This gives density-
matrix reinforcement learning (DMRL). Coherences change outcomes in two settings. First, suppose a policy is regularized toward a coherent reference policy using
matrix relative
entropy. The optimum then has coherences that no diagonal reference policy produces, and its action probabilities can depend on the reference policy's coherences. This is relevant to fine-tuning of large
language models (LLMs) with a Kullback–Leibler penalty. Second, suppose the
agent chooses a unit-vector action and the reward is a quadratic function of that vector. This could arise when an LLM judge scores a weighted consolidation of
reasoning paths, or when coupled robotic sensors each respond to a mix of actions. Then some coherent policies earn strictly more expected reward than every classical policy with the same action probabilities, and we give the margin in closed form. In a two-action example, both policies assign probability $0.5$ to each action, yet the classical one earns expected reward $0$ while the coherent one earns $1$, the maximum. Outside these two settings, DMRL matches or transfers the classical results. This is a theory paper. All results are proved, and we report no empirical evaluation.
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Machine Learning
Online LLM Personalization from Pairwise Preferences Across Users
Romain Puech, Georgy Salakhutdinov and Dimitris Bertsimas
Large
language models can answer the same question in different styles, but users' preferred styles are hidden and vary across users and questions. We study inference-time personalization through online selection from a fixed set of
prompts, each representing a persona. Users arrive sequentially, each asks a short sequence of questions, and the system displays two responses per question and observes one pairwise choice. We formulate this interaction as a variant of the contextual dueling bandit problem in which the learner starts without preference data, adapts within each session, and exploits information shared across users. The objective is to minimize cumulative strong regret, summing the utility gaps of both displayed responses relative to the user's best response among the available options. We make two contributions. First, we introduce the problem and release a reproducible preference
benchmark and
dataset built around a tutoring case study, containing educational questions, LLM-generated answers in six teaching styles, and pairwise judgments from LLM-simulated students with hidden preference profiles. We fit Bradley-Terry models to these judgments to obtain reference utilities for regret evaluation. Second, we propose a baseline that learns a mixture prior over users from completed sessions and adapts to each new user within the session. On students and topics never used in development, it removes 44-48% of random pairs' excess regret and achieves over half the performance of a per-user linear oracle fitted in hindsight. We release code,
prompts, and the
benchmark.
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Machine Learning
MLAfication: Efficiently Enabling High-Fidelity MLA for Modern LLMs
Zile Wang, Zhide Xie and Tao Ji
Multi-Head Latent
Attention (MLA) compresses the KV cache into a latent representation, reducing inference
memory and bandwidth. Existing MHA2MLA/TransMLA methods do not support QKNorm and require costly recovery on modern LLMs, especially MoE. We present MLAfication, a QKNorm-compatible, parameter-efficient extension of MHA2MLA. It combines calibrated KNorm, parameter-efficient
distillation, contribution-aware Partial-RoPE, and activation-aware joint KV initialization. Across MHA and GQA models, including QKNorm- and MoE-equipped variants, MLAfication preserves performance under substantial KV-cache compression, surpasses the current SOTA on commonsense and long-context
benchmarks, and extends MLA conversion to modern architectures. On Qwen3-30B-A3B, MLAfication delivers up to $5.35\times$ the serving throughput of BF16 GQA and, combined with 4-bit KV quantization, reduces the KV-cache footprint by $94.73\%$. Our code is available at https://github.com/JT-Ushio/MLAfication.
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Machine Learning
FreeSolo: Linear-time Sparse Attention with Zero-Shot Length Extrapolation
Zekun Shi and Alastair James Arthur Price
Linear-time sequence models typically store long-context information in a recurrent state. A fixed-size state limits how much information can be stored, while hybrid architectures that add full
attention for better recall incur quadratic sequence cost. Alternatively, sparse
attention with continued pretraining (CPT) can extend the effective context length. Generalization beyond the trained length remains challenging, however, and CPT can be costly. We introduce FreeSolo, a native sparse
attention mechanism with a short-range sliding window branch and a long-range branch that selects keypoint
cells for direct
token attention. Its linear-time variant, FS-L, learns to prune the prefix before query-dependent selection through short CPT. FS-B searches balanced trees with $O(N\log^2 N)$ algorithmic cost including radix-sort construction. FreeSolo demonstrates better zero-shot length extrapolation than the baselines without long-context fine-tuning.
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Machine Learning
CartoVec: General-Purpose Location Embeddings from Open Map Data
Furkan Gursoy
Geographic coordinates are common inputs in applied machine learning, but latitude and longitude describe position rather than the surrounding environment. Image-grounded location encoders learn this context from satellite or ground-level imagery; structured open map data offers another source of supervision whose utility for continuous coordinate encoders remains less explored. We introduce CartoVec, a coordinate encoder trained to predict Overture-derived land cover, land use, transportation, place and connectivity targets at multiple spatial scales, without image inputs or downstream-task labels. We evaluate frozen
embeddings on Census outcomes, Airbnb prices and Philadelphia crime in the US Northeast using spatial block cross-validation. CartoVec has the highest mean performance on most Census outcomes and the highest average across the full suite, with several comparisons close across folds. The findings support open map data as a practical source of reusable location representations with a coordinate-to-vector interface that requires no map lookup at inference. The open-weight model is available at https://huggingface.co/gursoyfurkan/CartoVec.
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Machine Learning · Cross-listed from cs.CL
Soft Teacher Forcing
Mohammad Fahes, Cordelia Schmid and Anurag Arnab
Soft
tokens have so far been used to replace discrete chain-of-thought in latent
reasoning methods. These approaches typically require multi-stage training and, in some cases, auxiliary modules, yet they still underperform supervised fine-tuning (SFT) on <input, chain-of-thought, output> triples. In this paper, we ask whether soft
tokens can be used to improve SFT itself, instead of as an avenue for latent
reasoning. We introduce Soft Teacher Forcing (Soft-TF), a simple training
algorithm that combines teacher-forced
embeddings with soft
tokens through random convex combinations. The soft
tokens are computed in a single parallel forward pass over the ground-truth sequence. Soft-TF adds no parameters, no external model and no curriculum, and leaves inference unchanged. Experiments show that Soft-TF improves over SFT on GSM8K, MATH, MathQA and AQuA, by +2.1 to +4.1 points on GSM8K across seven Gemma, Llama and Mistral models.
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Machine Learning
ModRes: A modification of the ResPlan dataset ready for floor plan analysis and graph machine learning
Emma Shelley, Wassim Jabi, Thomas Woolley et al. (+1 more)
Floor plan
datasets underpin computational analysis of building layouts, spatial connectivity and graph machine learning. However, publicly available
datasets often require substantial preprocessing before they can be used reliably. We present ModRes, a cleaned and enriched version of the ResPlan
dataset, containing 8,431 valid and unique residential floor plans. Invalid and duplicate floor plans are removed through a dedicated cleaning workflow, producing a ready-to-use
dataset. For each floor plan, ModRes provides two-dimensional geometry, images, three-dimensional building representations and three complementary dual graphs in CSV and JSON formats with graph-, node- and edge-level features. Continuous and categorical graph attributes support machine learning workflows. We characterise the
dataset using graph-based statistics and demonstrate its utility through a range of case studies. ModRes provides structured
geometric, topological and semantic representations needed to automate spatial analysis and support machine learning-based workflows for building design and performance evaluation.
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All authors Emma Shelley, Wassim Jabi, Thomas Woolley, Katerina Kaouri
Machine Learning
FunDM: Cheap & Label-Free Decision Models from Frozen Language Models
Ujjawal K. Panchal
Decision models such as Jev score candidate answers or actions. A small decision head trained label-free can recover about 99% of a frozen
language model's multiple-choice accuracy while using only two-thirds of its
transformer layers. It learns the full model's answer probabilities with KL divergence, without correct-answer labels for training. One backbone pass reads the question and all options together; the head returns probabilities for every option. We call this model FunDM (Fun Decision Model). Using 24 of Qwen3-8B's 36 layers and skipping the LM head, its +1T variant reaches 75.0% mean accuracy over eight
benchmarks, versus 75.7% for the full model. On MMLU-Pro, both heads achieve 1.56 to 1.57 times batched vLLM throughput with about one-third lower peak GPU allocator
memory. Both heads score higher than released Contrastive
Language Models (CLM), fine-tuned CLM, and CLM-shaped heads trained from scratch on the eight multiple-choice
benchmarks and coding-
agent selection. Separately trained
agent heads learn judge probabilities without pass/fail labels and select passing runs for 74.4 to 74.6 of 100 held-out tasks on average, versus 74 for the full-model judge and 52.0 for a CLM-shaped action-trained head. Code is available at: https://github.com/Ujjawal-K-Panchal/FunDM
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Machine Learning · Cross-listed from cs.RO
Generative Flow on Symbolic Abstractions for Embodiment Capability Discovery
Youwei Yu and Lantao Liu
Achieving complex, long-horizon
robot behavior remains challenging because successful execution depends on skills grounded in a
robot's physical affordances. Existing training-task distributions are often handcrafted or sampled from large
language models (LLMs), relying on semantic plausibility rather than embodiment-specific feasibility. This mismatch can produce curricula that are too difficult, redundant, or blind to non-obvious but learnable behaviors. We propose Generative Flow on Symbolic Abstractions (FOSA), a framework for discovering embodiment-specific capabilities by learning a grounded task generator. FOSA parameterizes an abstract policy as a Generative Flow Network that constructs symbolic task skeletons. Each skeleton is compiled into a simulation environment, where low-level policy-learning performance provides the reward signal for the abstract policy. Across heterogeneous
robot platforms, FOSA discovers diverse and executable tasks near the
robot's empirical capability frontier. After distilling the discovered task policies into a single
language-conditioned policy, FOSA improves performance on unseen complex and long-horizon tasks. The code and demonstration
videos are available at https://www.youwei-yu.com/fosa.
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Machine Learning · Cross-listed from cond-mat.mtrl-sci
Comprehensive Workflow for Uncertainty-Aware Ionic Liquid Solvent Discovery
Alexander Lobo, Urvi Awasthi and Leonid Zhukov
Designing synthesizable materials with targeted properties remains one of the central objectives in materials sciences. Ionic
liquids (ILs) are well suited to this goal due to their "tunability", where physical and chemical properties can be precisely customized by modifying their molecular structure, specifically by varying the combination of cations and anions. At the same time, current data-driven property models for ionic
liquids often degrade in scarce, noisy, and uneven data regimes, where measurements cover only a small fraction of chemical space and a limited range of thermodynamic conditions. This makes out-of-distribution screening brittle: even when point predictions look plausible, it is difficult to compare candidates consistently, quantify downstream implications, or trust rankings enough to guide molecular discovery. We present a property-prediction and optimal candidate selection workflow that treats data processing, deep learning modeling, and physics-based calculations as a coupled system, linking property prediction with uncertainty estimation and physics-based filtering. By tightening the link between predicted properties and the criteria used for down-selection, the workflow supports reliable out-of-distribution ranking and enables prioritization of previously untested ionic
liquid candidates with favorable predicted trade-offs. We demonstrate the application of our workflow by designing novel ionic
liquids for CO2 capture from flue gas, predicting their properties and selecting Pareto-optimal candidates based on CO2 solubility, IL viscosity and working capacity.
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Machine Learning · Cross-listed from stat.ML
A Generalized McDiarmid Inequality: Sample Reuse and Non-Uniform Unbounded Differences
Jeremiah Birrell
We develop a novel generalization of McDiarmid's concentration inequality and use it to obtain a uniform law of large numbers result and error bounds on
stochastic optimization problems which simultaneously incorporate two key features: 1) They capture the benefit of training sample reuse in
algorithms that also employ easily-sampled auxiliary random variables. 2) They allow for one-component mean-difference bounding functions which are both unbounded in the component of interest and have non-uniform dependence on another component. We demonstrate the utility of our method by deriving concentration inequalities for score-based generative modeling. This application naturally leverages both key features of our new tools: 1) It utilizes auxiliary Gaussian random variables in conjunction with the training samples; accounting for training sample reuse results in tighter error bounds by effectively integrating out the dependence on the auxiliary random variables. 2) The ability to handle non-uniform mean-difference bounding functions allows us to treat unbounded score models and data distributions with unbounded support.
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Machine Learning · Cross-listed from cs.ET
Neuromorphic Decoding and Dynamical Image Reconstruction from Populations of Spiking Retinal Ganglion Cells
Ning Zhang and Arto Nurmikko
Decoding visual stimuli from the spiking activity of retinal ganglion
cells (RGCs) informs both our understanding of the retinal code and the design of visual prostheses. Natural
vision is dynamic, yet state-of-the-art decoders mostly reconstruct single frames with artificial neural networks that process dense, continuous-valued signals rather than the retina's sparse, asynchronous spikes. We asked whether dynamic scenes can be reconstructed and tracked entirely within the spike domain, and at what computational cost. We built an end-to-end spiking neural network (SNN) whose
neurons integrate the recorded RGC spikes over time. Populations of up to 1836 RGCs were recorded ex vivo from mouse retina on high-density microelectrode arrays while flashed images, moving bars, drifting gratings and randomly moving handwritten digits were presented. For moving digits, one shared spiking encoder fed two readouts, one reconstructing the image and one decoding the digit's position. Compute energy was estimated from counted synaptic operations. The SNN decoded what and where at once. It reconstructed the stimuli with a structural similarity (SSIM) of up to 0.93, refining the reconstruction as spikes accumulated, and tracked a randomly moving target with a mean error of 1.33 pixels on a $32\times32$ grid. Its fidelity nearly matched that of the best of 17 larger spiking and artificial decoders (5.9 million to 1.7 billion parameters, versus 5.4 million), and at a mean firing rate of 14.2% it needed an estimated $\sim$70-fold less compute energy than a dense artificial network of the same architecture. Dynamic visual scenes can thus be decoded from retinal population activity in the spike domain, with a compact network and at a compute cost compatible with implantable and wearable neural interfaces, supporting spike-native decoders for visual prostheses.
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Machine Learning · Cross-listed from stat.ME
Implicit and explicit reparameterizations of the Folded Normal and Rice distributions
Luis Aldama, Kevin Dalton, Minhuan Li et al. (+1 more)
Variational inference is a flexible tool for modeling experimental data and has proven useful in crystallography. Pathwise gradient
estimators provide low-variance gradients for reparameterized variational inference, but are not readily available for some distributions central to crystallography. This work derives and implements implicit and explicit reparameterized gradient
estimators for the folded Normal and Rice distributions in \prog{PyTorch}, and compares their variance analytically and empirically. In each case the implicit
estimator achieves lower variance for the location derivative, particularly at small location-to-scale ratios, while the scale-derivative variances are nearly equal. For both distributions, implicit
estimator is proved to be the conditional expectation of the explicit
estimator given the sampled magnitude, so its variance is never larger. As a practical application, French-Wilson scaling is formulated as a variational inference problem, using the folded Normal and Rice distributions as variational families for centric and acentric reflections, respectively. Both
estimators recover the exact posterior to better than $1\%$ on the amplitude, and converge at the same rate. The implementations are available in the open-source package \prog{rs-distributions}.
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All authors Luis Aldama, Kevin Dalton, Minhuan Li, Doeke Hekstra
Machine Learning · Cross-listed from stat.ML
SCOPE Before You Sample: Conformal Scores Guide Posterior Exploration for Fast and Calibrated Bayesian Predictive Inference
Zahra Moslemi, Ziyi Liang and Babak Shahbaba
Bayesian predictive regions account for parameter uncertainty but can be poorly calibrated under model misspecification, even with expensive full MCMC. Cheaper approximations such as variational inference reduce the cost but often yield less accurate predictive distributions. We propose SCOPE (Score-guided Conformal Posterior Exploration), which retains the predictive quality of full MCMC while achieving calibrated coverage at a fraction of its cost. The key observation is that a prediction region can depend on the posterior mainly through a few parameter directions that move the region's boundary, and these are generally not the directions of largest posterior variance. SCOPE gives nonconformity scores a new role in guiding posterior computation: score gradients on a held-out guide set, weighted toward the target boundary, identify the relevant directions. MCMC explores this subspace, while an inexpensive projected variational approximation carries the remaining uncertainty. The same guide set calibrates the region's final density level. We establish asymptotic coverage for SCOPE and provide a split variant with finite-sample validity. Controlled simulations show that score-guided exploration yields more accurate calibrated regions than non-targeted direction choices at low active rank. Across simulated and real
benchmarks, SCOPE has a median test-NLL gap of only 0.002 nats relative to full
Hamiltonian Monte Carlo (HMC), and on the real
benchmarks it runs 12-15 times faster.
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Machine Learning
OpenDGO: Benchmarking Multi-Agent Organizations Across Diverse Application Domains
Xunkai Li, Miao Zhang, Zekai Chen et al. (+6 more)
Large
language model (LLM)-based multi-
agent systems are increasingly applied across diverse domains, yet different applications require different forms of
agent organization. Existing studies typically adopt predefined organizations, such as
Star, Chain, and Tree, or learn communication graphs to improve performance on specific tasks. However, these methods are largely designed and evaluated within a limited set of application domains, providing little understanding of whether an organization effective in one domain remains suitable for others with different collaboration requirements. We present OpenDGO, a controlled
benchmark and analysis framework covering six real-world domains and three collaboration settings: Sequential Dependency, Parallel Decomposition, and Information Integration. Under matched tasks,
agents, tools, and resource limits, OpenDGO compares fixed and learned organizations while separately examining communication graphs, role assignments, input assignments, resource budgets, and component failures. Our results show that there is no “one-organization-for-all” solution: preferred organizations vary across applications, and even the same communication graph can yield different outcomes under different role and input assignments. These findings highlight the need for application-dependent organization design, aiming to understand which organization is suitable for a given application, under what conditions, and why.
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All authors Xunkai Li, Miao Zhang, Zekai Chen, Xuaner Chen, Yu liu, Rui Qian, Xun Wu, Hongchao Qin, Rong-Hua Li
Machine Learning
Masked Attention Pooling Is Invariant to Padding and Permutation: A Formal Proof in Lean
Yusuf Khaled Sadek and Enes Yilmaz
Attention-based multiple instance learning (MIL) pools a variable-size bag of instance
embeddings into one vector. In batched training, bags are padded to a common length, and the pooled output is expected not to depend on how much padding was added or on the order in which instances are stored. This expectation holds only if padded rows are removed from both the numerator and the softmax normalizer. Common implementation idioms meet it only under side conditions. Zeroing padded features alone does not work. Masking logits with $-\infty$ fails on empty bags and on nonfinite padding. Masking with a large negative constant is exact only after floating-point underflow. We define masked
attention pooling with a guarded normalizer and prove in Lean 4 with mathlib that it is invariant under any bijective reindexing of rows and under appending any finite number of masked rows with arbitrary real features and logits. We also prove that values at masked positions are irrelevant and that an all-masked bag maps to zero. The
theorems hold for arbitrary finite index types and feature dimensions. Using the jax-lean certificate pipeline, we connect these
theorems to the Jaxpr traced from the JAX kernel itself. Lean checks translation certificates for two concrete shapes, identifies the generated functions with the generic specification, and transfers both invariances to the imported Jaxpr's real-arithmetic semantics. All audited
theorems depend only on Lean's three standard axioms. The results concern ideal real arithmetic. Floating-point execution, XLA, and the JAX tracer and importer remain outside the proof.
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Machine Learning
Can Rényi Accountants Beat Lossless Accountants for DP-SGD?
Jinho Bok
Recent frameworks in differential
privacy (DP), such as
privacy loss distributions and $f$-DP, provide lossless representations of the
privacy leakage of mechanisms. These approaches are often considered to yield tighter $(\varepsilon, \delta)$-DP guarantees than those obtained from relaxed notions such as Rényi DP. But is that always the case? We study this question for differentially private
stochastic gradient descent (DP-SGD) with fixed-size batches under replace adjacency. Our key observation is that in this setting,
privacy accounting based on Rényi DP can use a pair of worst-case distributions (i.e., a dominating pair) that differs from the one used in the lossless frameworks. In particular, we characterize the worst-case distributions as two-dimensional Gaussian mixtures and derive an improved Rényi DP bound for DP-SGD. Numerical and asymptotic comparisons show that across various hyperparameter settings, a Rényi DP accountant based on the new bound can yield better
privacy guarantees than those obtained from the lossless frameworks.
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Machine Learning · Cross-listed from cs.AI
When LLM Agents See a Conflict but Still Proceed: Cross-Domain Dependencies in Network Slicing
Marcos Lima Romero and Ricardo Suyama
Future AI-native networks are being designed to apply autonomous
agents built on large
language models (LLMs) in network management through intents. When intents from different domains meet on the same resource, an
agent must recognize the cross-domain dependency before taking an irreversible action. We investigate this problem through a smart-grid use case, in which a power utility holds an active intent on a backup slice for protection traffic. This slice appears idle by design, which is precisely the profile targeted by a cost-reduction intent. We built a tool-based environment in which the dependency must be either queried by the
agent or read from an inventory annotation, together with a negative control, and evaluated ten models from four different providers in 600 runs. Most models acted against the dependency they had observed: seven of the ten models removed the protection slice at least once after receiving the cross-domain dependency, and in the high-harm tier the slice was removed in 76% of the exposed runs, while four models practically never did. Only one of ten models never removed the slice. We identify two failure modes, not querying the dependency and querying it but proceeding anyway, and show that
agents often reported no conflict after observing it. These results indicate that, in AI-native networks, visibility of cross-domain dependencies is not a sufficient safeguard, and that dependency verification should be enforced by the management architecture before irreversible actions rather than delegated to the LLM's judgment.
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Machine Learning · Cross-listed from cs.CL
Gluing Local Contexts into Global Meaning: A Sheaf-Theoretic Decomposition of Transformer Representations
Bryce Grant and Peng Wang
Existing interpretability tools do not test whether a representation keeps the same content when only the phrasing changes. We treat each paraphrase pair as a local witness that two activations should agree and build a cellular sheaf over the paraphrase graph; its
Laplacian $L_\mathcal{F}$ answers the question on a frozen model with no training. The kernel $H^0$ is a content subspace: at 20 dimensions it beats the preserved subspace of the concept eraser LEACE on held-out CounterFact fact
retrieval across eight architectures by a mean $+17.1$\,pp, and constraining all paraphrases of a fact jointly adds a further $+6.5$\,pp. The spectral complement concentrates causal influence: ablating the most paraphrase-variable coordinates, a coordinate-wise proxy for it, changes model outputs $5.6$ to $26.5\times$ more than ablating coordinates of matched per-coordinate variability, across nine models from 124M to 13B parameters. Stacking layers into a grid creates $b_1 = N(L-1)$ algebraic 1-cycles, and the resulting model-derived harmonic mass varies by nearly three orders of magnitude across six architectures and ranks them as their steering fragility does (Spearman $\rho = 0.90$, exact one-sided permutation $p = 0.014$). The same paraphrase graph yields the content subspace, the influence directions, and the fragility measure. Project page: https://cwru-aism.github.io/gluing-lc-page/
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Machine Learning
Masked Diffusion for Travel Diaries Synthesis
Pascal Jutras-Dubé, Raziq Zaman, Fabian Bastin et al. (+2 more)
Because household travel surveys combine household characteristics, variable-length person rosters, vehicle rosters, and trip chains, existing synthesis pipelines split them across separate models or flatten them into cropped fixed-length vectors. Representation, rather than modeling, becomes the bottleneck: splitting severs cross-segment dependence, and cropping truncates the household-structure distribution. We instead tokenize the diary and keep the object whole: each household-day becomes one
token sequence with count
tokens for vehicles, persons, and trips, and distinct symbols for padded, hidden, unobserved, and inapplicable positions. We introduce DiaryBridge, a masked
diffusion model that bridges the fully hidden sequence to the distribution of complete diaries by unmasking positions in any order. One trained model, conditioned on any observed subset, performs synthesis and partial-diary completion alike. Experiments on real data extracted from the 2017/2018 Regional Travel Survey of the Baltimore region show that DiaryBridge generates travel reflecting vehicle availability and employment status, recovers shared trips using other household members' observed diaries, and better reproduces aggregate demand across modes, purposes, and departure periods than the learned baselines.
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All authors Pascal Jutras-Dubé, Raziq Zaman, Fabian Bastin, Cinzia Cirillo, Ruqi Zhang
Machine Learning · Cross-listed from cs.AR
LocalTrain: Integer-Only Local Learning for Energy-Efficient CNN Training on Edge FPGAs
Shiqi Ding, Xuanyu Liang, Xinyang Liu et al. (+4 more)
Local learning reduces cross-layer training dependencies, but an efficient accelerator must still retain operands, accumulate gradients, and select quantization scales. We present an FPGA system that trains a CNN and its regional auxiliary classifiers using a shared integer
matrix engine. Compact errors are expanded on chip, gradients are folded tile by tile, and historical scales permit direct output conversion. At 200 MHz, the KV260 prototype achieves 76.57% accuracy on CIFAR-10 and 91.85% on SVHN at approximately 4.20 W mean module power. Effective
matrix throughput is 31.22 and 31.57 GMAC/s, respectively. Against the same integer method on Jetson Orin Nano, measured training energy is 40.4% and 42.1% lower, with $1.86\times$ and $1.82\times$ longer runtime; measurements use the respective platform power domains. Selected state checks and matching complete-run prediction counts support functional agreement with the software reference.
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All authors Shiqi Ding, Xuanyu Liang, Xinyang Liu, Boyang Li, Zhiqiang Que, Guosheng Hu, Jiayang Li