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The accurate prediction of solvation free energy is of significant importance as it governs the behavior of solutes in solution. In this work, we apply a variety of machine learning techniques to predict and analyze the alchemical free energy of small molecules. Our methodology incorporates an ensemble of machine learning models with feature processing using the K-nearest neighbors algorithm. Two training strategies are explored: one based on experimental data, and the other based on the offset between molecular dynamics (MD) simulations and experimental measurements. The latter approach yields a substantial improvement in predictive accuracy, achieving a mean unsigned error (MUE) of 0.64 kcal/mol. Feature analysis identifies molecular geometry and topology as the most critical factors in predicting alchemical free energy, supporting the established theory that surface tension is a key determinant. Furthermore, the feature analysis of offset results highlights the relevance of charge distribution within the system, which correlates with the inaccuracies in force fields employed in MD simulations and may provide guidance for improving force field designs. These results suggest that machine learning approaches can effectively capture the complex features governing solvation free energy, offering novel pathways for enhancing predictive accuracy.

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: \url{https://github.com/duguodong7/pcb-merging}., Comment: Accepted by NeurIPS2024

Darwinian evolution of the biological brain is documented through multiple lines of evidence, although the modes of evolutionary changes remain unclear. Drawing inspiration from the evolved neural systems (e.g., visual cortex), deep learning models have demonstrated superior performance in visual tasks, among others. While the success of training deep neural networks has been relying on back-propagation (BP) and its variants to learn representations from data, BP does not incorporate the evolutionary processes that govern biological neural systems. This work proposes a neural network optimization framework based on evolutionary theory. Specifically, BP-trained deep neural networks for visual recognition tasks obtained from the ending epochs are considered the primordial ancestors (initial population). Subsequently, the population evolved with differential evolution. Extensive experiments are carried out to examine the relationships between Darwinian evolution and neural network optimization, including the correspondence between datasets, environment, models, and living species. The empirical results show that the proposed framework has positive impacts on the network, with reduced over-fitting and an order of magnitude lower time complexity compared to BP. Moreover, the experiments show that the proposed framework performs well on deep neural networks and big datasets., Comment: This work has been submitted to the IEEE for possible publication

Neural architecture search (NAS) automates neural network design by using optimization algorithms to navigate architecture spaces, reducing the burden of manual architecture design. While NAS has achieved success, applying it to emerging domains, such as analyzing unstructured 3D point clouds, remains underexplored due to the data lying in non-Euclidean spaces, unlike images. This paper presents Success-History-based Self-adaptive Differential Evolution with a Joint Point Interaction Dimension Search (SHSADE-PIDS), an evolutionary NAS framework that encodes discrete deep neural network architectures to continuous spaces and performs searches in the continuous spaces for efficient point cloud neural architectures. Comprehensive experiments on challenging 3D segmentation and classification benchmarks demonstrate SHSADE-PIDS's capabilities. It discovered highly efficient architectures with higher accuracy, significantly advancing prior NAS techniques. For segmentation on SemanticKITTI, SHSADE-PIDS attained 64.51% mean IoU using only 0.55M parameters and 4.5GMACs, reducing overhead by over 22-26X versus other top methods. For ModelNet40 classification, it achieved 93.4% accuracy with just 1.31M parameters, surpassing larger models. SHSADE-PIDS provided valuable insights into bridging evolutionary algorithms with neural architecture optimization, particularly for emerging frontiers like point cloud learning., Comment: This work has been submitted to the IEEE for possible publication

Fine-tuning pre-trained language models, particularly large language models, demands extensive computing resources and can result in varying performance outcomes across different domains and datasets. This paper examines the approach of integrating multiple models from diverse training scenarios into a unified model. This unified model excels across various data domains and exhibits the ability to generalize well on out-of-domain data. We propose a knowledge fusion method named Evolver, inspired by evolutionary algorithms, which does not need further training or additional training data. Specifically, our method involves aggregating the weights of different language models into a population and subsequently generating offspring models through mutation and crossover operations. These offspring models are then evaluated against their parents, allowing for the preservation of those models that show enhanced performance on development datasets. Importantly, our model evolving strategy can be seamlessly integrated with existing model merging frameworks, offering a versatile tool for model enhancement. Experimental results on mainstream language models (i.e., encoder-only, decoder-only, encoder-decoder) reveal that Evolver outperforms previous state-of-the-art models by large margins. The code is publicly available at {https://github.com/duguodong7/model-evolution}., Comment: Accepted by ACL2024 Findings

Spiking neural networks (SNNs) have gained prominence for their potential in neuromorphic computing and energy-efficient artificial intelligence, yet optimizing them remains a formidable challenge for gradient-based methods due to their discrete, spike-based computation. This paper attempts to tackle the challenges by introducing Cosine Annealing Differential Evolution (CADE), designed to modulate the mutation factor (F) and crossover rate (CR) of differential evolution (DE) for the SNN model, i.e., Spiking Element Wise (SEW) ResNet. Extensive empirical evaluations were conducted to analyze CADE. CADE showed a balance in exploring and exploiting the search space, resulting in accelerated convergence and improved accuracy compared to existing gradient-based and DE-based methods. Moreover, an initialization method based on a transfer learning setting was developed, pretraining on a source dataset (i.e., CIFAR-10) and fine-tuning the target dataset (i.e., CIFAR-100), to improve population diversity. It was found to further enhance CADE for SNN. Remarkably, CADE elevates the performance of the highest accuracy SEW model by an additional 0.52 percentage points, underscoring its effectiveness in fine-tuning and enhancing SNNs. These findings emphasize the pivotal role of a scheduler for F and CR adjustment, especially for DE-based SNN. Source Code on Github: https://github.com/Tank-Jiang/CADE4SNN.

In this work we address the problem of rain streak removal with RAW images. The general approach is firstly processing RAW data into RGB images and removing rain streak with RGB images. Actually the original information of rain in RAW images is affected by image signal processing (ISP) pipelines including none-linear algorithms, unexpected noise, artifacts and so on. It gains more benefit to directly remove rain in RAW data before being processed into RGB format. To solve this problem, we propose a joint solution for rain removal and RAW processing to obtain clean color images from rainy RAW image. To be specific, we generate rainy RAW data by converting color rain streak into RAW space and design simple but efficient RAW processing algorithms to synthesize both rainy and clean color images. The rainy color images are used as reference to help color corrections. Different backbones show that our method conduct a better result compared with several other state-of-the-art deraining methods focused on color image. In addition, the proposed network generalizes well to other cameras beyond our selected RAW dataset. Finally, we give the result tested on images processed by different ISP pipelines to show the generalization performance of our model is better compared with methods on color images., Comment: 10 pages, 5 figures,4 tables, conference

Traditional text-based person re-identification (ReID) techniques heavily rely on fully matched multi-modal data, which is an ideal scenario. However, due to inevitable data missing and corruption during the collection and processing of cross-modal data, the incomplete data issue is usually met in real-world applications. Therefore, we consider a more practical task termed the incomplete text-based ReID task, where person images and text descriptions are not completely matched and contain partially missing modality data. To this end, we propose a novel Prototype-guided Cross-modal Completion and Alignment (PCCA) framework to handle the aforementioned issues for incomplete text-based ReID. Specifically, we cannot directly retrieve person images based on a text query on missing modality data. Therefore, we propose the cross-modal nearest neighbor construction strategy for missing data by computing the cross-modal similarity between existing images and texts, which provides key guidance for the completion of missing modal features. Furthermore, to efficiently complete the missing modal features, we construct the relation graphs with the aforementioned cross-modal nearest neighbor sets of missing modal data and the corresponding prototypes, which can further enhance the generated missing modal features. Additionally, for tighter fine-grained alignment between images and texts, we raise a prototype-aware cross-modal alignment loss that can effectively reduce the modality heterogeneity gap for better fine-grained alignment in common space. Extensive experimental results on several benchmarks with different missing ratios amply demonstrate that our method can consistently outperform state-of-the-art text-image ReID approaches., Comment: Sorry, some collaborators do not agree to publish it on Arxiv, so please withdraw this paper

Trajectory prediction is a fundamental problem and challenge for autonomous vehicles. Early works mainly focused on designing complicated architectures for deep-learning-based prediction models in normal-illumination environments, which fail in dealing with low-light conditions. This paper proposes a novel approach for trajectory prediction in low-illumination scenarios by leveraging multi-stream information fusion, which flexibly integrates image, optical flow, and object trajectory information. The image channel employs Convolutional Neural Network (CNN) and Long Short-term Memory (LSTM) networks to extract temporal information from the camera. The optical flow channel is applied to capture the pattern of relative motion between adjacent camera frames and modelled by Spatial-Temporal Graph Convolutional Network (ST-GCN). The trajectory channel is used to recognize high-level interactions between vehicles. Finally, information from all the three channels is effectively fused in the prediction module to generate future trajectories of surrounding vehicles in low-illumination conditions. The proposed multi-channel graph convolutional approach is validated on HEV-I and newly generated Dark-HEV-I, egocentric vision datasets that primarily focus on urban intersection scenarios. The results demonstrate that our method outperforms the baselines, in standard and low-illumination scenarios. Additionally, our approach is generic and applicable to scenarios with different types of perception data. The source code of the proposed approach is available at https://github.com/TommyGong08/MSIF}{https://github.com/TommyGong08/MSIF.

Proper functioning of connected and automated vehicles (CAVs) is crucial for the safety and efficiency of future intelligent transport systems. Meanwhile, transitioning to fully autonomous driving requires a long period of mixed autonomy traffic, including both CAVs and human-driven vehicles. Thus, collaboration decision-making for CAVs is essential to generate appropriate driving behaviors to enhance the safety and efficiency of mixed autonomy traffic. In recent years, deep reinforcement learning (DRL) has been widely used in solving decision-making problems. However, the existing DRL-based methods have been mainly focused on solving the decision-making of a single CAV. Using the existing DRL-based methods in mixed autonomy traffic cannot accurately represent the mutual effects of vehicles and model dynamic traffic environments. To address these shortcomings, this article proposes a graph reinforcement learning (GRL) approach for multi-agent decision-making of CAVs in mixed autonomy traffic. First, a generic and modular GRL framework is designed. Then, a systematic review of DRL and GRL methods is presented, focusing on the problems addressed in recent research. Moreover, a comparative study on different GRL methods is further proposed based on the designed framework to verify the effectiveness of GRL methods. Results show that the GRL methods can well optimize the performance of multi-agent decision-making for CAVs in mixed autonomy traffic compared to the DRL methods. Finally, challenges and future research directions are summarized. This study can provide a valuable research reference for solving the multi-agent decision-making problems of CAVs in mixed autonomy traffic and can promote the implementation of GRL-based methods into intelligent transportation systems. The source code of our work can be found at https://github.com/Jacklinkk/Graph_CAVs., Comment: 22 pages, 7 figures, 10 tables. Currently under review at IEEE Transactions on Intelligent Transportation Systems

Face anti-spoofing (a.k.a presentation attack detection) has drawn growing attention due to the high-security demand in face authentication systems. Existing CNN-based approaches usually well recognize the spoofing faces when training and testing spoofing samples display similar patterns, but their performance would drop drastically on testing spoofing faces of unseen scenes. In this paper, we try to boost the generalizability and applicability of these methods by designing a CNN model with two major novelties. First, we propose a simple yet effective Total Pairwise Confusion (TPC) loss for CNN training, which enhances the generalizability of the learned Presentation Attack (PA) representations. Secondly, we incorporate a Fast Domain Adaptation (FDA) component into the CNN model to alleviate negative effects brought by domain changes. Besides, our proposed model, which is named Generalizable Face Authentication CNN (GFA-CNN), works in a multi-task manner, performing face anti-spoofing and face recognition simultaneously. Experimental results show that GFA-CNN outperforms previous face anti-spoofing approaches and also well preserves the identity information of input face images., Comment: 8 pages; 8 figures; 4 tables

This study applies recurrent neural networks (RNNs), which are known for its ability to process sequential information, to model the spatio-temporal dynamics of land use change (LUC) and to forecast annual land use maps of the city of Tsukuba, Japan. We develop two categories of RNN models: 1) simple RNN, which is the basic RNN variant, 2) three RNN variants with advanced gated architecture: long short-term memory (LSTM), LSTM with peephole connection (LSTM-peephole), and gated recurrent unit (GRU) models. The four models are developed using spatio-temporal data with high temporal resolution, annual data for the periods 2000 to 2010, 2011 and 2012 to 2016 are used for training, validation and testing, respectively. The predictive performances are evaluated using classification metrics (accuracy and F1 score) and the map comparison metrics (Kappa simulation and fuzzy Kappa simulation). The results show that all RNN models achieve F1 scores higher than 0.55, and Kappa simulations higher than 0.47. Out of the four RNN models, LSTM and LSTM-peephole models significantly outperform the other two RNN models. Furthermore, LSTM-peephole model slightly outperforms the LSTM model. In addition, the results indicate that the RNN models with gated architecture, which have better ability to model longer temporal dependency, significantly outperform the simple RNN model. Moreover, the predictive performance of LSTM-peephole model gradually decreases with the decrease of temporal sequential length of the training set. These results demonstrate the benefit of taking temporal dependency into account to model the LUC process with RNNs., Comment: Two authors of this paper disagree with this submission, they think it is too early. Therefore, I have to withdraw this paper

The neighborhood effect is a key driving factor for the land-use change (LUC) process. This study applies convolutional neural networks (CNN) to capture neighborhood characteristics from satellite images and to enhance the performance of LUC modeling. We develop a hybrid CNN model (conv-net) to predict the LU transition probability by combining satellite images and geographical features. A spatial weight layer is designed to incorporate the distance-decay characteristics of neighborhood effect into conv-net. As an alternative model, we also develop a hybrid convolutional denoising autoencoder and multi-layer perceptron model (CDAE-net), which specifically learns latent representations from satellite images and denoises the image data. Finally, a DINAMICA-based cellular automata (CA) model simulates the LU pattern. The results show that the convolutional-based models improve the modeling performances compared with a model that accepts only the geographical features. Overall, conv-net outperforms CDAE-net in terms of LUC predictive performance. Nonetheless, CDAE-net performs better when the data are noisy., Comment: 26 pages, 8 tables, 6 figures