arXiv subjects

Weilong Chen

Publications and source records attributed to Weilong Chen.

11 recordsLinked to original sources

arXiv2026

Coarse-Grained Boltzmann Generators

Sampling equilibrium molecular configurations from the Boltzmann distribution is a longstanding challenge. Boltzmann Generators (BGs) address this by combining exact-likelihood generative models with importance sampling, but practical scalability is limited. Meanwhile, coarse-grained surrogates enable the modeling of larger systems by reducing effective dimensionality, yet often lack a reweighting procedure required to ensure asymptotically correct statistics. In this work, we propose Coarse-Grained Boltzmann Generators (CG-BGs), a framework for reduced-order generative modeling with importance sampling in coarse-grained coordinate space. CG-BGs generate samples using a flow-based model and reweight them using a learned potential of mean force (PMF). We show that the PMF can be learned from rapidly converged trajectories via enhanced sampling force matching. Experiments demonstrate that CG-BGs capture solvent-mediated interactions in highly reduced representations while substantially reducing computational cost relative to atomistic BGs, providing a practical route toward equilibrium sampling of larger molecular systems.

cs.LG↗

arXiv2025

Enhanced Sampling for Efficient Learning of Coarse-Grained Machine Learning Potentials

Coarse-graining (CG) enables molecular dynamics (MD) simulations of larger systems and longer timescales that are otherwise infeasible with atomistic models. Machine learning potentials (MLPs), with their capacity to capture many-body interactions, can provide accurate approximations of the potential of mean force (PMF) in CG models. Current CG MLPs are typically trained in a bottom-up manner via force matching, which in practice relies on configurations sampled from the unbiased equilibrium Boltzmann distribution to ensure thermodynamic consistency. This convention poses two key limitations: first, sufficiently long atomistic trajectories are needed to reach convergence; and second, even once equilibrated, transition regions remain poorly sampled. To address these issues, we employ enhanced sampling to bias along CG degrees of freedom for data generation, and then recompute the forces with respect to the unbiased potential. This strategy simultaneously shortens the simulation time required to produce equilibrated data and enriches sampling in transition regions, while preserving the correct PMF. We demonstrate its effectiveness on the M\"uller-Brown potential and capped alanine, achieving notable improvements. Our findings support the use of enhanced sampling for force matching as a promising direction to improve the accuracy and reliability of CG MLPs.

physics.chem-ph↗

arXiv2025

A low-background setup for in-situ X-ray total scattering combined with fast scanning calorimetry

We demonstrate a setup combining fast scanning calorimetry with X-ray total scattering at a synchrotron beamline, allowing for \emph{in-situ} characterizations of the nano-scale structure of samples during and after temperature scans. The setup features a portable vacuum chamber giving high signal-to-background ratio even on amorphous samples, which enables the observation of detailed structural changes between different sample states. We show three use cases, including one which leverages the high cooling rate of 10$^4$\,K/s achievable by this setup. Our demonstration opens the door to various applications in materials science where it is important to understand the interplay between structure and thermodynamics.

physics.ins-det↗

arXiv2025

chemtrain-deploy: A parallel and scalable framework for machine learning potentials in million-atom MD simulations

Machine learning potentials (MLPs) have advanced rapidly and show great promise to transform molecular dynamics (MD) simulations. However, most existing software tools are tied to specific MLP architectures, lack integration with standard MD packages, or are not parallelizable across GPUs. To address these challenges, we present chemtrain-deploy, a framework that enables model-agnostic deployment of MLPs in LAMMPS. chemtrain-deploy supports any JAX-defined semi-local potential, allowing users to exploit the functionality of LAMMPS and perform large-scale MLP-based MD simulations on multiple GPUs. It achieves state-of-the-art efficiency and scales to systems containing millions of atoms. We validate its performance and scalability using graph neural network architectures, including MACE, Allegro, and PaiNN, applied to a variety of systems, such as liquid-vapor interfaces, crystalline materials, and solvated peptides. Our results highlight the practical utility of chemtrain-deploy for real-world, high-performance simulations and provide guidance for MLP architecture selection and future design.

physics.comp-ph↗

arXiv2025

Recurrent Feature Mining and Keypoint Mixup Padding for Category-Agnostic Pose Estimation

Category-agnostic pose estimation aims to locate keypoints on query images according to a few annotated support images for arbitrary novel classes. Existing methods generally extract support features via heatmap pooling, and obtain interacted features from support and query via cross-attention. Hence, these works neglect to mine fine-grained and structure-aware (FGSA) features from both support and query images, which are crucial for pixel-level keypoint localization. To this end, we propose a novel yet concise framework, which recurrently mines FGSA features from both support and query images. Specifically, we design a FGSA mining module based on deformable attention mechanism. On the one hand, we mine fine-grained features by applying deformable attention head over multi-scale feature maps. On the other hand, we mine structure-aware features by offsetting the reference points of keypoints to their linked keypoints. By means of above module, we recurrently mine FGSA features from support and query images, and thus obtain better support features and query estimations. In addition, we propose to use mixup keypoints to pad various classes to a unified keypoint number, which could provide richer supervision than the zero padding used in existing works. We conduct extensive experiments and in-depth studies on large-scale MP-100 dataset, and outperform SOTA method dramatically (+3.2\%PCK@0.05). Code is avaiable at https://github.com/chenbys/FMMP.

cs.CV↗

arXiv2024

Thermodynamic Interpolation: A generative approach to molecular thermodynamics and kinetics

Using normalizing flows and reweighting, Boltzmann Generators enable equilibrium sampling from a Boltzmann distribution, defined by an energy function and thermodynamic state. In this work, we introduce Thermodynamic Interpolation (TI), which allows for generating sampling statistics in a temperature-controllable way. We introduce TI flavors that work directly in the ambient configurational space, mapping between different thermodynamic states or through a latent, normally distributed reference state. Our ambient-space approach allows for the specification of arbitrary target temperatures, ensuring generalizability within the temperature range of the training set and demonstrating the potential for extrapolation beyond it. We validate the effectiveness of TI on model systems that exhibit metastability and non-trivial temperature dependencies. Finally, we demonstrate how to combine TI-based sampling to estimate free energy differences through various free energy perturbation methods and provide corresponding approximated kinetic rates estimated through generator extended dynamic mode decomposition (gEDMD).

physics.chem-ph↗

arXiv2024

Semantic Communication based on Large Language Model for Underwater Image Transmission

Underwater communication is essential for environmental monitoring, marine biology research, and underwater exploration. Traditional underwater communication faces limitations like low bandwidth, high latency, and susceptibility to noise, while semantic communication (SC) offers a promising solution by focusing on the exchange of semantics rather than symbols or bits. However, SC encounters challenges in underwater environments, including semantic information mismatch and difficulties in accurately identifying and transmitting critical information that aligns with the diverse requirements of underwater applications. To address these challenges, we propose a novel Semantic Communication (SC) framework based on Large Language Models (LLMs). Our framework leverages visual LLMs to perform semantic compression and prioritization of underwater image data according to the query from users. By identifying and encoding key semantic elements within the images, the system selectively transmits high-priority information while applying higher compression rates to less critical regions. On the receiver side, an LLM-based recovery mechanism, along with Global Vision ControlNet and Key Region ControlNet networks, aids in reconstructing the images, thereby enhancing communication efficiency and robustness. Our framework reduces the overall data size to 0.8\% of the original. Experimental results demonstrate that our method significantly outperforms existing approaches, ensuring high-quality, semantically accurate image reconstruction.

cs.CV↗

arXiv2024

Stable Acceleration of a LHe-Free Nb3Sn demo SRF e-linac Based on Conduction Cooling

The design, construction, and commissioning of a conduction-cooled Nb3Sn demonstration superconducting radio frequency (SRF) electron accelerator at the Institute of Modern Physics of the Chinese Academy of Sciences (IMP, CAS) will be presented. In the context of engineering application planning for Nb3Sn thin-film SRF cavities within the CiADS project, a 650MHz 5-cell elliptical cavity was coated using the vapor diffusion method for electron beam acceleration. Through high-precision collaborative control of 10 GM cryocooler, slow cooldown of the cavity crossing 18K is achieved accompanied by obviously characteristic magnetic flux expulsion. The horizontal test results of the liquid helium-free (LHe-free) cryomodule show that the cavity can operate steadily at Epk=6.02MV/m in continuous wave (CW) mode, and at Epk=14.90MV/m in 40% duty cycle pulse mode. The beam acceleration experiment indicates that the maximum average current of the electron beam in the macropulse after acceleration exceeds 200mA, with a maximum energy gain of 4.6MeV. The results provide a principle validation for the engineering application of Nb3Sn thin-film SRF cavities, highlighting the promising industrial application prospects of a small-scale compact Nb3Sn SRF accelerator driven by commercial cryocoolers.

physics.acc-ph↗

arXiv2023

Deep Reinforcement Learning-Assisted Federated Learning for Robust Short-term Utility Demand Forecasting in Electricity Wholesale Markets

Short-term load forecasting (STLF) plays a significant role in the operation of electricity trading markets. Considering the growing concern of data privacy, federated learning (FL) is increasingly adopted to train STLF models for utility companies (UCs) in recent research. Inspiringly, in wholesale markets, as it is not realistic for power plants (PPs) to access UCs' data directly, FL is definitely a feasible solution of obtaining an accurate STLF model for PPs. However, due to FL's distributed nature and intense competition among UCs, defects increasingly occur and lead to poor performance of the STLF model, indicating that simply adopting FL is not enough. In this paper, we propose a DRL-assisted FL approach, DEfect-AwaRe federated soft actor-critic (DearFSAC), to robustly train an accurate STLF model for PPs to forecast precise short-term utility electricity demand. Firstly. we design a STLF model based on long short-term memory (LSTM) using just historical load data and time data. Furthermore, considering the uncertainty of defects occurrence, a deep reinforcement learning (DRL) algorithm is adopted to assist FL by alleviating model degradation caused by defects. In addition, for faster convergence of FL training, an auto-encoder is designed for both dimension reduction and quality evaluation of uploaded models. In the simulations, we validate our approach on real data of Helsinki's UCs in 2019. The results show that DearFSAC outperforms all the other approaches no matter if defects occur or not.

cs.DC↗

arXiv2023

Trend-Based SAC Beam Control Method with Zero-Shot in Superconducting Linear Accelerator

The superconducting linear accelerator is a highly flexiable facility for modern scientific discoveries, necessitating weekly reconfiguration and tuning. Accordingly, minimizing setup time proves essential in affording users with ample experimental time. We propose a trend-based soft actor-critic(TBSAC) beam control method with strong robustness, allowing the agents to be trained in a simulated environment and applied to the real accelerator directly with zero-shot. To validate the effectiveness of our method, two different typical beam control tasks were performed on China Accelerator Facility for Superheavy Elements (CAFe II) and a light particle injector(LPI) respectively. The orbit correction tasks were performed in three cryomodules in CAFe II seperately, the time required for tuning has been reduced to one-tenth of that needed by human experts, and the RMS values of the corrected orbit were all less than 1mm. The other transmission efficiency optimization task was conducted in the LPI, our agent successfully optimized the transmission efficiency of radio-frequency quadrupole(RFQ) to over $85\%$ within 2 minutes. The outcomes of these two experiments offer substantiation that our proposed TBSAC approach can efficiently and effectively accomplish beam commissioning tasks while upholding the same standard as skilled human experts. As such, our method exhibits potential for future applications in other accelerator commissioning fields.

physics.acc-ph↗

arXiv2022

DearFSAC: An Approach to Optimizing Unreliable Federated Learning via Deep Reinforcement Learning

In federated learning (FL), model aggregation has been widely adopted for data privacy. In recent years, assigning different weights to local models has been used to alleviate the FL performance degradation caused by differences between local datasets. However, when various defects make the FL process unreliable, most existing FL approaches expose weak robustness. In this paper, we propose the DEfect-AwaRe federated soft actor-critic (DearFSAC) to dynamically assign weights to local models to improve the robustness of FL. The deep reinforcement learning algorithm soft actor-critic is adopted for near-optimal performance and stable convergence. Besides, an auto-encoder is trained to output low-dimensional embedding vectors that are further utilized to evaluate model quality. In the experiments, DearFSAC outperforms three existing approaches on four datasets for both independent and identically distributed (IID) and non-IID settings under defective scenarios.

cs.LG↗