Understanding and modeling enzyme-substrate interactions is crucial for catalytic mechanism research, enzyme engineering, and metabolic engineering. Although a large number of predictive methods have emerged, they do not incorporate prior knowledge of enzyme catalysis to rationally modulate general protein-molecule features that are misaligned with catalytic patterns. To address this issue, we introduce a two-stage progressive framework, OmniESI, for enzyme-substrate interaction prediction through conditional deep learning. By decomposing the modeling of enzyme-substrate interactions into a two-stage progressive process, OmniESI incorporates two conditional networks that respectively emphasize enzymatic reaction specificity and crucial catalysis-related interactions, facilitating a gradual feature modulation in the latent space from general protein-molecule domain to catalysis-aware domain. On top of this unified architecture, OmniESI can adapt to a variety of downstream tasks, including enzyme kinetic parameter prediction, enzyme-substrate pairing prediction, enzyme mutational effect prediction, and enzymatic active site annotation. Under the multi-perspective performance evaluation of in-distribution and out-of-distribution settings, OmniESI consistently delivered superior performance than state-of-the-art specialized methods across seven benchmarks. More importantly, the proposed conditional networks were shown to internalize the fundamental patterns of catalytic efficiency while significantly improving prediction performance, with only negligible parameter increases (0.16%), as demonstrated by ablation studies on key components. Overall, OmniESI represents a unified predictive approach for enzyme-substrate interactions, providing an effective tool for catalytic mechanism cracking and enzyme engineering with strong generalization and broad applicability.
The Quantum Approximate Optimization Algorithm (QAOA) is a prominent variational algorithm used for solving combinatorial optimization problems such as the Max-Cut problem. A key challenge in QAOA lies in efficiently identifying suitable parameters (gamma, beta) that lead to high-quality solutions. In this paper, we propose a framework that combines Fully Informed Particle Swarm Optimization (FIPSO) with adaptive gradient correction using the Adam Optimizer to navigate the QAOA parameter space. This approach aims to avoid issues such as barren plateaus and convergence to local minima. The proposed algorithm is evaluated against two classes of graph instances, Erdos Renyi and Watts-Strogatz. Experimental results across multiple QAOA depths consistently demonstrate superior performance compared to random initialization, underscoring the effectiveness and robustness of the proposed optimization framework.
Efficiently compiling quantum operations remains a major bottleneck in scaling quantum computing. Today's state-of-the-art methods achieve low compilation error by combining search algorithms with gradient-based parameter optimization, but they incur long runtimes and require multiple calls to quantum hardware or expensive classical simulations, making their scaling prohibitive. Recently, machine-learning models have emerged as an alternative, though they are currently restricted to discrete gate sets. Here, we introduce a multimodal denoising diffusion model that simultaneously generates a circuit's structure and its continuous parameters for compiling a target unitary. It leverages two independent diffusion processes, one for discrete gate selection and one for parameter prediction. We benchmark the model over different experiments, analyzing the method's accuracy across varying qubit counts, circuit depths, and proportions of parameterized gates. Finally, by exploiting its rapid circuit generation, we create large datasets of circuits for particular operations and use these to extract valuable heuristics that can help us discover new insights into quantum circuit synthesis.
Reactor physics is the study of neutron properties, focusing on using models to examine the interactions between neutrons and materials in nuclear reactors. Artificial intelligence (AI) has made significant contributions to reactor physics, e.g., in operational simulations, safety design, real-time monitoring, core management and maintenance. This paper presents a comprehensive review of AI approaches in reactor physics, especially considering the category of Machine Learning (ML), with the aim of describing the application scenarios, frontier topics, unsolved challenges and future research directions. From equation solving and state parameter prediction to nuclear industry applications, this paper provides a step-by-step overview of ML methods applied to steady-state, transient and combustion problems. Most literature works achieve industry-demanded models by enhancing the efficiency of deterministic methods or correcting uncertainty methods, which leads to successful applications. However, research on ML methods in reactor physics is somewhat fragmented, and the ability to generalize models needs to be strengthened. Progress is still possible, especially in addressing theoretical challenges and enhancing industrial applications such as building surrogate models and digital twins.
Efficient nutrient management and precise fertilization are essential for advancing modern agriculture, particularly in regions striving to optimize crop yields sustainably. The AgroLens project endeavors to address this challenge by develop ing Machine Learning (ML)-based methodologies to predict soil nutrient levels without reliance on laboratory tests. By leveraging state of the art techniques, the project lays a foundation for acionable insights to improve agricultural productivity in resource-constrained areas, such as Africa. The approach begins with the development of a robust European model using the LUCAS Soil dataset and Sentinel-2 satellite imagery to estimate key soil properties, including phosphorus, potassium, nitrogen, and pH levels. This model is then enhanced by integrating supplementary features, such as weather data, harvest rates, and Clay AI-generated embeddings. This report details the methodological framework, data preprocessing strategies, and ML pipelines employed in this project. Advanced algorithms, including Random Forests, Extreme Gradient Boosting (XGBoost), and Fully Connected Neural Networks (FCNN), were implemented and finetuned for precise nutrient prediction. Results showcase robust model performance, with root mean square error values meeting stringent accuracy thresholds. By establishing a reproducible and scalable pipeline for soil nutrient prediction, this research paves the way for transformative agricultural applications, including precision fertilization and improved resource allocation in underresourced regions like Africa.
The properties of black holes and accretion flows can be inferred by fitting Event Horizon Telescope (EHT) data to simulated images generated through general relativistic ray tracing (GRRT). However, due to the computationally intensive nature of GRRT, the efficiency of generating specific radiation flux images needs to be improved. This paper introduces the Branch Correction Denoising Diffusion Model (BCDDM), a deep learning framework that synthesizes black hole images directly from physical parameters. The model incorporates a branch correction mechanism and a weighted mixed loss function to enhance accuracy and stability. We have constructed a dataset of 2,157 GRRT-simulated images for training the BCDDM, which spans seven key physical parameters of the radiatively inefficient accretion flow (RIAF) model. Our experiments show a strong correlation between the generated images and their physical parameters. By enhancing the GRRT dataset with BCDDM-generated images and using ResNet50 for parameter regression, we achieve significant improvements in parameter prediction performance. BCDDM offers a novel approach to reducing the computational costs of black hole image generation, providing a faster and more efficient pathway for dataset augmentation, parameter estimation, and model fitting.
This research addresses the challenge of camera calibration and distortion parameter prediction from a single image using deep learning models. The main contributions of this work are: (1) demonstrating that a deep learning model, trained on a mix of real and synthetic images, can accurately predict camera and lens parameters from a single image, and (2) developing a comprehensive synthetic dataset using the AILiveSim simulation platform. This dataset includes variations in focal length and lens distortion parameters, providing a robust foundation for model training and testing. The training process predominantly relied on these synthetic images, complemented by a small subset of real images, to explore how well models trained on synthetic data can perform calibration tasks on real-world images. Traditional calibration methods require multiple images of a calibration object from various orientations, which is often not feasible due to the lack of such images in publicly available datasets. A deep learning network based on the ResNet architecture was trained on this synthetic dataset to predict camera calibration parameters following the Brown-Conrady lens model. The ResNet architecture, adapted for regression tasks, is capable of predicting continuous values essential for accurate camera calibration in applications such as autonomous driving, robotics, and augmented reality. Keywords: Camera calibration, distortion, synthetic data, deep learning, residual networks (ResNet), AILiveSim, horizontal field-of-view, principal point, Brown-Conrady Model.
A novel framework is proposed that combines multi-resonance biosensors with machine learning (ML) to significantly enhance the accuracy of parameter prediction in biosensing. Unlike traditional single-resonance systems, which are limited to one-dimensional datasets, this approach leverages multi-dimensional data generated by a custom-designed nanostructure, a periodic array of silicon nanorods with a triangular cross-section over an aluminum reflector. High bulk sensitivity values are achieved for this multi-resonant structure, with certain resonant peaks reaching up to 1706 nm/RIU. The field analysis reveals Mie resonances as the physical reason behind the peaks. The predictive power of multiple resonant peaks from transverse magnetic (TM) and transverse electric (TE) polarizations is evaluated using Ridge Regression modeling. Systematic analysis reveals that incorporating multiple resonances yields up to three orders of magnitude improvement in refractive index detection precision compared to single-peak analyses. This precision enhancement is achieved without modifications to the biosensor hardware, highlighting the potential of data-centric strategies in biosensing. The findings establish a new paradigm in biosensing, demonstrating that the synergy between multi-resonance data acquisition and ML-based analysis can significantly enhance detection accuracy. This study provides a scalable pathway for advancing high-precision biosensing technologies.
Background: Brain network models offer insights into brain dynamics, but the utility of model-derived bifurcation parameters as biomarkers remains underexplored. Objective: This study evaluates bifurcation parameters from a whole-brain network model as biomarkers for distinguishing brain states associated with resting-state and task-based cognitive conditions. Methods: Synthetic BOLD signals were generated using a supercritical Hopf brain network model to train deep learning models for bifurcation parameter prediction. Inference was performed on Human Connectome Project data, including both resting-state and task-based conditions. Statistical analyses assessed the separability of brain states based on bifurcation parameter distributions. Results: Bifurcation parameter distributions differed significantly across task and resting-state conditions ($p < 0.0001$ for all but one comparison). Task-based brain states exhibited higher bifurcation values compared to rest. Conclusion: Bifurcation parameters effectively differentiate cognitive and resting states, warranting further investigation as biomarkers for brain state characterization and neurological disorder assessment.
Multimodal machine learning has achieved remarkable progress in many scenarios, but its reliability is undermined by varying sample quality. This paper finds that existing reliable multimodal classification methods not only fail to provide robust estimation of data quality, but also lack dynamic networks for sample-specific depth and parameters to achieve reliable inference. To this end, a novel framework for multimodal reliable classification termed \textit{Multi-level Quality-Adaptive Dynamic multimodal network} (Multi-QuAD) is proposed. Multi-QuAD first adopts a novel approach based on noise-free prototypes and a classifier-free design to reliably estimate the quality of each sample at both modality and feature levels. It then achieves sample-specific network depth via the \textbf{\textit{Global Confidence Normalized Depth (GCND)}} mechanism. By normalizing depth across modalities and samples, \textit{\textbf{GCND}} effectively mitigates the impact of challenging modality inputs on dynamic depth reliability. Furthermore, Multi-QuAD provides sample-adaptive network parameters via the \textbf{\textit{Layer-wise Greedy Parameter (LGP)}} mechanism driven by feature-level quality. The cross-modality layer-wise greedy strategy in \textbf{\textit{LGP}} designs a reliable parameter prediction paradigm for multimodal networks with variable architecture for the first time. Experiments conducted on four datasets demonstrate that Multi-QuAD significantly outperforms state-of-the-art methods in classification performance and reliability, exhibiting strong adaptability to data with diverse quality.
Detecting the openable parts of articulated objects is crucial for downstream applications in intelligent robotics, such as pulling a drawer. This task poses a multitasking challenge due to the necessity of understanding object categories and motion. Most existing methods are either category-specific or trained on specific datasets, lacking generalization to unseen environments and objects. In this paper, we propose a Transformer-based Openable Part Detection (OPD) framework named Multi-feature Openable Part Detection (MOPD) that incorporates perceptual grouping and geometric priors, outperforming previous methods in performance. In the first stage of the framework, we introduce a perceptual grouping feature model that provides perceptual grouping feature priors for openable part detection, enhancing detection results through a cross-attention mechanism. In the second stage, a geometric understanding feature model offers geometric feature priors for predicting motion parameters. Compared to existing methods, our proposed approach shows better performance in both detection and motion parameter prediction. Codes and models are publicly available at https://github.com/lisiqi-zju/MOPD
We applied machine learning to the entire data history of ESO's High Accuracy Radial Velocity Planet Searcher (HARPS) instrument. Our primary goal was to recover the physical properties of the observed objects, with a secondary emphasis on simulating spectra. We systematically investigated the impact of various factors on the accuracy and fidelity of the results, including the use of simulated data, the effect of varying amounts of real training data, network architectures, and learning paradigms. Our approach integrates supervised and unsupervised learning techniques within autoencoder frameworks. Our methodology leverages an existing simulation model that utilizes a library of existing stellar spectra in which the emerging flux is computed from first principles rooted in physics and a HARPS instrument model to generate simulated spectra comparable to observational data. We trained standard and variational autoencoders on HARPS data to predict spectral parameters and generate spectra. Our models excel at predicting spectral parameters and compressing real spectra, and they achieved a mean prediction error of approximately 50 K for effective temperatures, making them relevant for most astrophysical applications. Furthermore, the models predict metallicity ([M/H]) and surface gravity (log g) with an accuracy of approximately 0.03 dex and 0.04 dex, respectively, underscoring their broad applicability in astrophysical research. The models' computational efficiency, with processing times of 779.6 ms on CPU and 3.97 ms on GPU, makes them valuable for high-throughput applications like massive spectroscopic surveys and large archival studies. By achieving accuracy comparable to classical methods with significantly reduced computation time, our methodology enhances the scope and efficiency of spectroscopic analysis.
Bolted joints are critical in engineering for maintaining structural integrity and reliability. Accurate prediction of parameters influencing their function and behavior is essential for optimal performance. Traditional methods often fail to capture the non-linear behavior of bolted joints or require significant computational resources, limiting accuracy and efficiency. This study addresses these limitations by combining empirical data with a feed-forward neural network to predict load capacity and friction coefficients. Leveraging experimental data and systematic preprocessing, the model effectively captures nonlinear relationships, including rescaling output variables to address scale discrepancies, achieving 95.24% predictive accuracy. While limited dataset size and diversity restrict generalizability, the findings demonstrate the potential of neural networks as a reliable, efficient alternative for bolted joint design. Future work will focus on expanding datasets and exploring hybrid modeling techniques to enhance applicability.
We present PreF3R, Pose-Free Feed-forward 3D Reconstruction from an image sequence of variable length. Unlike previous approaches, PreF3R removes the need for camera calibration and reconstructs the 3D Gaussian field within a canonical coordinate frame directly from a sequence of unposed images, enabling efficient novel-view rendering. We leverage DUSt3R's ability for pair-wise 3D structure reconstruction, and extend it to sequential multi-view input via a spatial memory network, eliminating the need for optimization-based global alignment. Additionally, PreF3R incorporates a dense Gaussian parameter prediction head, which enables subsequent novel-view synthesis with differentiable rasterization. This allows supervising our model with the combination of photometric loss and pointmap regression loss, enhancing both photorealism and structural accuracy. Given a sequence of ordered images, PreF3R incrementally reconstructs the 3D Gaussian field at 20 FPS, therefore enabling real-time novel-view rendering. Empirical experiments demonstrate that PreF3R is an effective solution for the challenging task of pose-free feed-forward novel-view synthesis, while also exhibiting robust generalization to unseen scenes.
The task of Novel View Acoustic Synthesis (NVAS) - generating Room Impulse Responses (RIRs) for unseen source and receiver positions in a scene - has recently gained traction, especially given its relevance to Augmented Reality (AR) and Virtual Reality (VR) development. However, many of these efforts suffer from similar limitations: they infer RIRs in the time domain, which prove challenging to optimize; they focus on scenes with simple, single-room geometries; they infer only single-channel, directionally-independent acoustic characteristics; and they require inputs, such as 3D geometry meshes with material properties, that may be impractical to obtain for on-device applications. On the other hand, research suggests that sample-wise accuracy of RIRs is not required for perceptual plausibility in AR and VR. Standard acoustic parameters like Clarity Index (C50) or Reverberation Time (T60) have been shown to capably describe pertinent characteristics of the RIRs, especially late reverberation. To address these gaps, this paper introduces a new task centered on estimating spatially distributed acoustic parameters that can be then used to condition a simple reverberator for arbitrary source and receiver positions. The approach is modelled as an image-to-image translation task, which translates 2D floormaps of a scene into 2D heatmaps of acoustic parameters. We introduce a new, large-scale dataset of 1000 scenes consisting of complex, multi-room apartment conditions, and show that our method outperforms statistical baselines significantly. Moreover, we show that the method also works for directionally-dependent (i.e. beamformed) parameter prediction. Finally, the proposed method operates on very limited information, requiring only a broad outline of the scene and a single RIR at inference time.
In recent years, the field of learned video compression has witnessed rapid advancement, exemplified by the latest neural video codecs DCVC-DC that has outperformed the upcoming next-generation codec ECM in terms of compression ratio. Despite this, learned video compression frameworks often exhibit low encoding and decoding speeds primarily due to their increased computational complexity and unnecessary high-resolution spatial operations, which hugely hinder their applications in reality. In this work, we introduce an efficiency-optimized framework for learned video compression that focuses on low-resolution representation learning, aiming to significantly enhance the encoding and decoding speeds. Firstly, we diminish the computational load by reducing the resolution of inter-frame propagated features obtained from reused features of decoded frames, including I-frames. We implement a joint training strategy for both the I-frame and P-frame models, further improving the compression ratio. Secondly, our approach efficiently leverages multi-frame priors for parameter prediction, minimizing computation at the decoding end. Thirdly, we revisit the application of the Online Encoder Update (OEU) strategy for high-resolution sequences, achieving notable improvements in compression ratio without compromising decoding efficiency. Our efficiency-optimized framework has significantly improved the balance between compression ratio and speed for learned video compression. In comparison to traditional codecs, our method achieves performance levels on par with the low-decay P configuration of the H.266 reference software VTM. Furthermore, when contrasted with DCVC-HEM, our approach delivers a comparable compression ratio while boosting encoding and decoding speeds by a factor of 3 and 7, respectively. On RTX 2080Ti, our method can decode each 1080p frame under 100ms.
Aero-engine fault prediction aims to accurately predict the development trend of the future state of aero-engines, so as to diagnose faults in advance. Traditional aero-engine parameter prediction methods mainly use the nonlinear mapping relationship of time series data but generally ignore the adequate spatiotemporal features contained in aero-engine data. To this end, we propose a brain-inspired spike echo state network (Spike-ESN) model for aero-engine intelligent fault prediction, which is used to effectively capture the evolution process of aero-engine time series data in the framework of spatiotemporal dynamics. In the proposed approach, we design a spike input layer based on Poisson distribution inspired by the spike neural encoding mechanism of biological neurons, which can extract the useful temporal characteristics in aero-engine sequence data. Then, the temporal characteristics are input into a spike reservoir through the current calculation method of spike accumulation in neurons, which projects the data into a high-dimensional sparse space. In addition, we use the ridge regression method to read out the internal state of the spike reservoir. Finally, the experimental results of aero-engine states prediction demonstrate the superiority and potential of the proposed method.
GPU kernels have come to the forefront of comput- ing due to their utility in varied fields, from high-performance computing to machine learning. A typical GPU compute kernel is invoked millions, if not billions of times in a typical application, which makes their performance highly critical. Due to the unknown nature of the optimization surface, an exhaustive search is required to discover the global optimum, which is infeasible due to the possible exponential number of parameter combinations. In this work, we propose a methodology that uses deep sequence- to-sequence models to predict the optimal tuning parameters governing compute kernels. This work considers the prediction of kernel parameters as a sequence to the sequence translation problem, borrowing models from the Natural Language Process- ing (NLP) domain. Parameters describing the input, output and weight tensors are considered as the input language to the model that emits the corresponding kernel parameters. In essence, the model translates the problem parameter language to kernel parameter language. The core contributions of this work are: a) Proposing that a sequence to sequence model can accurately learn the performance dynamics of a GPU compute kernel b) A novel network architecture which predicts the kernel tuning parameters for GPU kernels, c) A constrained beam search which incorporates the physical limits of the GPU hardware as well as other expert knowledge reducing the search space. The proposed algorithm can achieve more than 90% accuracy on various convolutional kernels in MIOpen, the AMD machine learning primitives library. As a result, the proposed technique can reduce the development time and compute resources required to tune unseen input configurations, resulting in shorter development cycles, reduced development costs, and better user experience.
In recent years, quantum computing has emerged as a transformative force in the field of combinatorial optimization, offering novel approaches to tackling complex problems that have long challenged classical computational methods. Among these, the Quantum Approximate Optimization Algorithm (QAOA) stands out for its potential to efficiently solve the Max-Cut problem, a quintessential example of combinatorial optimization. However, practical application faces challenges due to current limitations on quantum computational resource. Our work optimizes QAOA initialization, using Graph Neural Networks (GNN) as a warm-start technique. This sacrifices affordable computational resource on classical computer to reduce quantum computational resource overhead, enhancing QAOA's effectiveness. Experiments with various GNN architectures demonstrate the adaptability and stability of our framework, highlighting the synergy between quantum algorithms and machine learning. Our findings show GNN's potential in improving QAOA performance, opening new avenues for hybrid quantum-classical approaches in quantum computing and contributing to practical applications.
Parameter prediction is essential for many applications, facilitating insightful interpretation and decision-making. However, in many real life domains, such as power systems, medicine, and engineering, it can be very expensive to acquire ground truth labels for certain datasets as they may require extensive and expensive laboratory testing. In this work, we introduce a semi-supervised learning approach based on topological projections in self-organizing maps (SOMs), which significantly reduces the required number of labeled data points to perform parameter prediction, effectively exploiting information contained in large unlabeled datasets. Our proposed method first trains SOMs on unlabeled data and then a minimal number of available labeled data points are assigned to key best matching units (BMU). The values estimated for newly-encountered data points are computed utilizing the average of the $n$ closest labeled data points in the SOM's U-matrix in tandem with a topological shortest path distance calculation scheme. Our results indicate that the proposed minimally supervised model significantly outperforms traditional regression techniques, including linear and polynomial regression, Gaussian process regression, K-nearest neighbors, as well as deep neural network models and related clustering schemes.