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Sep 3

Explainable AI for Accelerated Microstructure Imaging: A SHAP-Guided Protocol on the Connectome 2.0 scanner

The diffusion MRI Neurite Exchange Imaging model offers a promising framework for probing gray matter microstructure by estimating parameters such as compartment sizes, diffusivities, and inter-compartmental water exchange time. However, existing protocols require long scan times. This study proposes a reduced acquisition scheme for the Connectome 2.0 scanner that preserves model accuracy while substantially shortening scan duration. We developed a data-driven framework using explainable artificial intelligence with a guided recursive feature elimination strategy to identify an optimal 8-feature subset from a 15-feature protocol. The performance of this optimized protocol was validated in vivo and benchmarked against the full acquisition and alternative reduction strategies. Parameter accuracy, preservation of anatomical contrast, and test-retest reproducibility were assessed. The reduced protocol yielded parameter estimates and cortical maps comparable to the full protocol, with low estimation errors in synthetic data and minimal impact on test-retest variability. Compared to theory-driven and heuristic reduction schemes, the optimized protocol demonstrated superior robustness, reducing the deviation in water exchange time estimates by over two-fold. In conclusion, this hybrid optimization framework enables viable imaging of neurite exchange in 14 minutes without loss of parameter fidelity. This approach supports the broader application of exchange-sensitive diffusion magnetic resonance imaging in neuroscience and clinical research, and offers a generalizable method for designing efficient acquisition protocols in biophysical parameter mapping.

  • 13 authors
·
Sep 11, 2025

PINN surrogate of Li-ion battery models for parameter inference. Part II: Regularization and application of the pseudo-2D model

Bayesian parameter inference is useful to improve Li-ion battery diagnostics and can help formulate battery aging models. However, it is computationally intensive and cannot be easily repeated for multiple cycles, multiple operating conditions, or multiple replicate cells. To reduce the computational cost of Bayesian calibration, numerical solvers for physics-based models can be replaced with faster surrogates. A physics-informed neural network (PINN) is developed as a surrogate for the pseudo-2D (P2D) battery model calibration. For the P2D surrogate, additional training regularization was needed as compared to the PINN single-particle model (SPM) developed in Part I. Both the PINN SPM and P2D surrogate models are exercised for parameter inference and compared to data obtained from a direct numerical solution of the governing equations. A parameter inference study highlights the ability to use these PINNs to calibrate scaling parameters for the cathode Li diffusion and the anode exchange current density. By realizing computational speed-ups of 2250x for the P2D model, as compared to using standard integrating methods, the PINN surrogates enable rapid state-of-health diagnostics. In the low-data availability scenario, the testing error was estimated to 2mV for the SPM surrogate and 10mV for the P2D surrogate which could be mitigated with additional data.

  • 9 authors
·
Dec 28, 2023

What types of chemical problems benefit from density-corrected DFT? A probe using an extensive and chemically diverse test suite

For the large and chemically diverse GMTKN55 benchmark suite, we have studied the performance of density-corrected density functional theory (HF-DFT), compared to self-consistent DFT, for several pure and hybrid GGA and meta-GGA exchange-correlation (XC) functionals (PBE, BLYP, TPSS, SCAN) as a function of the percentage of HF exchange in the hybrid. The D4 empirical dispersion correction has been added throughout. For subsets dominated by dynamical correlation -- particularly noncovalent interaction subsets -- HF-DFT is highly beneficial, particularly at low HF exchange percentages. For subsets with significant static correlation (i.e., where a Hartree-Fock determinant is not a good zero-order wavefunction), HF-DFT may do more harm than good. While the self-consistent series show optima at or near 37.5% (i.e., 3/8) for all four XC functionals -- consistent with Grimme's proposal of the PBE38 functional -- HF-BnLYP-D4, HF-PBEn-D4, and HF-TPSSn-D4 all exhibit minima nearer 25% (i.e., 1/4). Intriguingly, for HF-SCANn-D4, the minimum is near 10%, but the weighted mean absolute error (WTMAD2) for GMTKN55 is only barely lower than that of HF-SCAN-D4 (i.e., where the post-HF step is a pure meta-GGA). The latter becomes an attractive option, only slightly more costly than pure Hartree-Fock, and devoid of adjustable parameters other than the three in the dispersion correction. Moreover, its WTMAD2 is only surpassed by the highly empirical M06-2X and by the combinatorically optimized empirical range-separated hybrids wB97X-V and wB97M-V.

  • 2 authors
·
Oct 4, 2020

MoCo: A One-Stop Shop for Model Collaboration Research

Advancing beyond single monolithic language models (LMs), recent research increasingly recognizes the importance of model collaboration, where multiple LMs collaborate, compose, and complement each other. Existing research on this topic has mostly been disparate and disconnected, from different research communities, and lacks rigorous comparison. To consolidate existing research and establish model collaboration as a school of thought, we present MoCo: a one-stop Python library of executing, benchmarking, and comparing model collaboration algorithms at scale. MoCo features 26 model collaboration methods, spanning diverse levels of cross-model information exchange such as routing, text, logit, and model parameters. MoCo integrates 25 evaluation datasets spanning reasoning, QA, code, safety, and more, while users could flexibly bring their own data. Extensive experiments with MoCo demonstrate that most collaboration strategies outperform models without collaboration in 61.0% of (model, data) settings on average, with the most effective methods outperforming by up to 25.8%. We further analyze the scaling of model collaboration strategies, the training/inference efficiency of diverse methods, highlight that the collaborative system solves problems where single LMs struggle, and discuss future work in model collaboration, all made possible by MoCo. We envision MoCo as a valuable toolkit to facilitate and turbocharge the quest for an open, modular, decentralized, and collaborative AI future.

  • 20 authors
·
Apr 18

Large Language Models Generate Harmful Responses Using a Distinct Mechanism, Shared Across Harm Types

Large language models remain vulnerable to jailbreaks that elicit harmful responses, yet the mechanism behind harmful response generation is poorly understood. Here, we investigate how this capability is organized within model parameters. We identify and prune parameters that specifically support harmful compliance, providing a direct mechanistic analysis at the parameter level. We find that this capability depends on a sparse set of critical parameters: pruning these parameters substantially reduces harmful compliance while causing only limited degradation in benign capabilities, suggesting that key components of harmful generation are separable from those of general utility. Parameters identified from one harm category also reduce harmful responses in others, indicating components shared across harm types. This separability appears primarily in aligned models, suggesting that alignment training internally reshapes the harmful response mechanism even when behavioral safeguards remain brittle. We further show that harmful response generation is dissociable from the ability to recognize and reason about harmfulness. Finally, we extend our analysis to emergent misalignment and identify a sparse set of parameters contributing to it, with substantial sharing across fine-tuning domains. Together, these results reveal a consistent parameter-level organization underlying unsafe behaviors and point toward more principled interventions for improving model safety.

Reinforcement Learning for Adaptive Time-Stepping in the Chaotic Gravitational Three-Body Problem

Many problems in astrophysics cover multiple orders of magnitude in spatial and temporal scales. While simulating systems that experience rapid changes in these conditions, it is essential to adapt the (time-) step size to capture the behavior of the system during those rapid changes and use a less accurate time step at other, less demanding, moments. We encounter three problems with traditional methods. Firstly, making such changes requires expert knowledge of the astrophysics as well as of the details of the numerical implementation. Secondly, some parameters that determine the time-step size are fixed throughout the simulation, which means that they do not adapt to the rapidly changing conditions of the problem. Lastly, we would like the choice of time-step size to balance accuracy and computation effort. We address these challenges with Reinforcement Learning by training it to select the time-step size dynamically. We use the integration of a system of three equal-mass bodies that move due to their mutual gravity as an example of its application. With our method, the selected integration parameter adapts to the specific requirements of the problem, both in terms of computation time and accuracy while eliminating the expert knowledge needed to set up these simulations. Our method produces results competitive to existing methods and improve the results found with the most commonly-used values of time-step parameter. This method can be applied to other integrators without further retraining. We show that this extrapolation works for variable time-step integrators but does not perform to the desired accuracy for fixed time-step integrators.

  • 2 authors
·
Feb 18, 2025

Parameter Competition Balancing for Model Merging

While fine-tuning pretrained models has become common practice, these models often underperform outside their specific domains. Recently developed model merging techniques enable the direct integration of multiple models, each fine-tuned for distinct tasks, into a single model. This strategy promotes multitasking capabilities without requiring retraining on the original datasets. However, existing methods fall short in addressing potential conflicts and complex correlations between tasks, especially in parameter-level adjustments, posing a challenge in effectively balancing parameter competition across various tasks. This paper introduces an innovative technique named PCB-Merging (Parameter Competition Balancing), a lightweight and training-free technique that adjusts the coefficients of each parameter for effective model merging. PCB-Merging employs intra-balancing to gauge parameter significance within individual tasks and inter-balancing to assess parameter similarities across different tasks. Parameters with low importance scores are dropped, and the remaining ones are rescaled to form the final merged model. We assessed our approach in diverse merging scenarios, including cross-task, cross-domain, and cross-training configurations, as well as out-of-domain generalization. The experimental results reveal that our approach achieves substantial performance enhancements across multiple modalities, domains, model sizes, number of tasks, fine-tuning forms, and large language models, outperforming existing model merging methods. The code is publicly available at: https://github.com/duguodong7/pcb-merging.

  • 11 authors
·
Oct 3, 2024

Machine learning-driven Anomaly Detection and Forecasting for Euclid Space Telescope Operations

State-of-the-art space science missions increasingly rely on automation due to spacecraft complexity and the costs of human oversight. The high volume of data, including scientific and telemetry data, makes manual inspection challenging. Machine learning offers significant potential to meet these demands. The Euclid space telescope, in its survey phase since February 2024, exemplifies this shift. Euclid's success depends on accurate monitoring and interpretation of housekeeping telemetry and science-derived data. Thousands of telemetry parameters, monitored as time series, may or may not impact the quality of scientific data. These parameters have complex interdependencies, often due to physical relationships (e.g., proximity of temperature sensors). Optimising science operations requires careful anomaly detection and identification of hidden parameter states. Moreover, understanding the interactions between known anomalies and physical quantities is crucial yet complex, as related parameters may display anomalies with varied timing and intensity. We address these challenges by analysing temperature anomalies in Euclid's telemetry from February to August 2024, focusing on eleven temperature parameters and 35 covariates. We use a predictive XGBoost model to forecast temperatures based on historical values, detecting anomalies as deviations from predictions. A second XGBoost model predicts anomalies from covariates, capturing their relationships to temperature anomalies. We identify the top three anomalies per parameter and analyse their interactions with covariates using SHAP (Shapley Additive Explanations), enabling rapid, automated analysis of complex parameter relationships. Our method demonstrates how machine learning can enhance telemetry monitoring, offering scalable solutions for other missions with similar data challenges.

  • 6 authors
·
Nov 8, 2024

Exploring Adapter-based Transfer Learning for Recommender Systems: Empirical Studies and Practical Insights

Adapters, a plug-in neural network module with some tunable parameters, have emerged as a parameter-efficient transfer learning technique for adapting pre-trained models to downstream tasks, especially for natural language processing (NLP) and computer vision (CV) fields. Meanwhile, learning recommendation models directly from raw item modality features -- e.g., texts of NLP and images of CV -- can enable effective and transferable recommender systems (called TransRec). In view of this, a natural question arises: can adapter-based learning techniques achieve parameter-efficient TransRec with good performance? To this end, we perform empirical studies to address several key sub-questions. First, we ask whether the adapter-based TransRec performs comparably to TransRec based on standard full-parameter fine-tuning? does it hold for recommendation with different item modalities, e.g., textual RS and visual RS. If yes, we benchmark these existing adapters, which have been shown to be effective in NLP and CV tasks, in item recommendation tasks. Third, we carefully study several key factors for the adapter-based TransRec in terms of where and how to insert these adapters? Finally, we look at the effects of adapter-based TransRec by either scaling up its source training data or scaling down its target training data. Our paper provides key insights and practical guidance on unified & transferable recommendation -- a less studied recommendation scenario. We release our codes and other materials at: https://github.com/westlake-repl/Adapter4Rec/.

  • 9 authors
·
May 24, 2023

Phemenological Modelling of a Group of Eclipsing Binary Stars

Phenomenological modeling of variable stars allows determination of a set of the parameters, which are needed for classification in the "General Catalogue of Variable Stars" and similar catalogs. We apply a recent method NAV ("New Algol Variable") to eclipsing binary stars of different types. Although all periodic functions may be represented as Fourier series with an infinite number of coefficients, this is impossible for a finite number of the observations. Thus one may use a restricted Fourier series, i.e. a trigonometric polynomial (TP) of order s either for fitting the light curve, or to make a periodogram analysis. However, the number of parameters needed drastically increases with decreasing width of minimum. In the NAV algorithm, the special shape of minimum is used, so the number of parameters is limited to 10 (if the period and initial epoch are fixed) or 12 (not fixed). We illustrate the NAV method by application to a recently discovered Algol-type eclipsing variable 2MASS J11080308-6145589 (in the field of previously known variable star RS Car) and compare results to that obtained using the TP fits. For this system, the statistically optimal number of parameters is 44, but the fit is still worse than that of the NAV fit. Application to the system GSC 3692-00624 argues that the NAV fit is better than the TP one even for the case of EW-type stars with much wider eclipses. Model parameters are listed.

  • 3 authors
·
Sep 17, 2015

Parallel Bayesian Optimization of Agent-based Transportation Simulation

MATSim (Multi-Agent Transport Simulation Toolkit) is an open source large-scale agent-based transportation planning project applied to various areas like road transport, public transport, freight transport, regional evacuation, etc. BEAM (Behavior, Energy, Autonomy, and Mobility) framework extends MATSim to enable powerful and scalable analysis of urban transportation systems. The agents from the BEAM simulation exhibit 'mode choice' behavior based on multinomial logit model. In our study, we consider eight mode choices viz. bike, car, walk, ride hail, driving to transit, walking to transit, ride hail to transit, and ride hail pooling. The 'alternative specific constants' for each mode choice are critical hyperparameters in a configuration file related to a particular scenario under experimentation. We use the 'Urbansim-10k' BEAM scenario (with 10,000 population size) for all our experiments. Since these hyperparameters affect the simulation in complex ways, manual calibration methods are time consuming. We present a parallel Bayesian optimization method with early stopping rule to achieve fast convergence for the given multi-in-multi-out problem to its optimal configurations. Our model is based on an open source HpBandSter package. This approach combines hierarchy of several 1D Kernel Density Estimators (KDE) with a cheap evaluator (Hyperband, a single multidimensional KDE). Our model has also incorporated extrapolation based early stopping rule. With our model, we could achieve a 25% L1 norm for a large-scale BEAM simulation in fully autonomous manner. To the best of our knowledge, our work is the first of its kind applied to large-scale multi-agent transportation simulations. This work can be useful for surrogate modeling of scenarios with very large populations.

Evaluating Binary Decision Biases in Large Language Models: Implications for Fair Agent-Based Financial Simulations

Large Language Models (LLMs) are increasingly being used to simulate human-like decision making in agent-based financial market models (ABMs). As models become more powerful and accessible, researchers can now incorporate individual LLM decisions into ABM environments. However, integration may introduce inherent biases that need careful evaluation. In this paper we test three state-of-the-art GPT models for bias using two model sampling approaches: one-shot and few-shot API queries. We observe significant variations in distributions of outputs between specific models, and model sub versions, with GPT-4o-Mini-2024-07-18 showing notably better performance (32-43% yes responses) compared to GPT-4-0125-preview's extreme bias (98-99% yes responses). We show that sampling methods and model sub-versions significantly impact results: repeated independent API calls produce different distributions compared to batch sampling within a single call. While no current GPT model can simultaneously achieve a uniform distribution and Markovian properties in one-shot testing, few-shot sampling can approach uniform distributions under certain conditions. We explore the Temperature parameter, providing a definition and comparative results. We further compare our results to true random binary series and test specifically for the common human bias of Negative Recency - finding LLMs have a mixed ability to 'beat' humans in this one regard. These findings emphasise the critical importance of careful LLM integration into ABMs for financial markets and more broadly.

  • 2 authors
·
Jan 20, 2025

HY-MT1.5 Technical Report

In this report, we introduce our latest translation models, HY-MT1.5-1.8B and HY-MT1.5-7B, a new family of machine translation models developed through a holistic training framework tailored for high-performance translation. Our methodology orchestrates a multi-stage pipeline that integrates general and MT-oriented pre-training, supervised fine-tuning, on-policy distillation, and reinforcement learning. HY-MT1.5-1.8B, the 1.8B-parameter model demonstrates remarkable parameter efficiency, comprehensively outperforming significantly larger open-source baselines (e.g., Tower-Plus-72B, Qwen3-32B) and mainstream commercial APIs (e.g., Microsoft Translator, Doubao Translator) in standard Chinese-foreign and English-foreign tasks. It achieves approximately 90% of the performance of ultra-large proprietary models such as Gemini-3.0-Pro, while marginally trailing Gemini-3.0-Pro on WMT25 and Mandarin-minority language benchmarks, it maintains a substantial lead over other competing models. Furthermore, HY-MT1.5-7B establishes a new state-of-the-art for its size class, achieving 95% of Gemini-3.0-Pro's performance on Flores-200 and surpassing it on the challenging WMT25 and Mandarin-minority language test sets. Beyond standard translation, the HY-MT1.5 series supports advanced constraints, including terminology intervention, context-aware translation, and format preservation. Extensive empirical evaluations confirm that both models offer highly competitive, robust solutions for general and specialized translation tasks within their respective parameter scales.

  • 5 authors
·
Dec 30, 2025