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Recently, multimodal electroencephalogram (EEG) learning has shown great promise in disease detection. At the same time, ensuring privacy in clinical studies has become increasingly crucial due to legal and ethical concerns. One widely adopted scheme for privacy protection is differential privacy (DP) because of its clear interpretation and ease of implementation. Although numerous methods have been proposed under DP, it has not been extensively studied for multimodal EEG data due to the complexities of models and signal data considered there. In this paper, we propose a novel Differentially Private Multimodal Laplacian Dropout (DP-MLD) scheme for multimodal EEG learning. Our approach proposes a novel multimodal representative learning model that processes EEG data by language models as text and other modal data by vision transformers as images, incorporating well-designed cross-attention mechanisms to effectively extract and integrate cross-modal features. To achieve DP, we design a novel adaptive feature-level Laplacian dropout scheme, where randomness allocation and performance are dynamically optimized within given privacy budgets. In the experiment on an open-source multimodal dataset of Freezing of Gait (FoG) in Parkinson's Disease (PD), our proposed method demonstrates an approximate 4\% improvement in classification accuracy, and achieves state-of-the-art performance in multimodal EEG learning under DP.

Traversability estimation in off-road terrains is an essential procedure for autonomous navigation. However, creating reliable labels for complex interactions between the robot and the surface is still a challenging problem in learning-based costmap generation. To address this, we propose a method that predicts traversability costmaps by leveraging both visual and geometric information of the environment. To quantify the surface properties like roughness and bumpiness, we introduce a novel way of risk-aware labelling with proprioceptive information for network training. We validate our method in costmap prediction and navigation tasks for complex off-road scenarios. Our results demonstrate that our costmap prediction method excels in terms of average accuracy and MSE. The navigation results indicate that using our learned costmaps leads to safer and smoother driving, outperforming previous methods in terms of the highest success rate, lowest normalized trajectory length, lowest time cost, and highest mean stability across two scenarios.

In this paper, we develop SE3Set, an SE(3) equivariant hypergraph neural network architecture tailored for advanced molecular representation learning. Hypergraphs are not merely an extension of traditional graphs; they are pivotal for modeling high-order relationships, a capability that conventional equivariant graph-based methods lack due to their inherent limitations in representing intricate many-body interactions. To achieve this, we first construct hypergraphs via proposing a new fragmentation method that considers both chemical and three-dimensional spatial information of molecular system. We then design SE3Set, which incorporates equivariance into the hypergragh neural network. This ensures that the learned molecular representations are invariant to spatial transformations, thereby providing robustness essential for accurate prediction of molecular properties. SE3Set has shown performance on par with state-of-the-art (SOTA) models for small molecule datasets like QM9 and MD17. It excels on the MD22 dataset, achieving a notable improvement of approximately 20% in accuracy across all molecules, which highlights the prevalence of complex many-body interactions in larger molecules. This exceptional performance of SE3Set across diverse molecular structures underscores its transformative potential in computational chemistry, offering a route to more accurate and physically nuanced modeling.

This work systematically investigates the spin glass behavior of the double perovskite Ca2FeReO6. Building on previous studies, we have developed a formula to quantify the ions distribution at B-site, incorporating the next-nearest neighbor interactions. Employing molecular field theory and Monte Carlo simulations, the influence of various arrangements of two B-site ions on frustration effects was uncovered. B-site is segmented into a and b-site, defining the number of nearest neighbors from Fea to Feb (and vice versa) as Zx(Zy). The significant frustration effects occur when 1

Fine-tuning pre-trained Large Language Models (LLMs) is essential to align them with human values and intentions. This process often utilizes methods like pairwise comparisons and KL divergence against a reference LLM, focusing on the evaluation of full answers generated by the models. However, the generation of these responses occurs in a token level, following a sequential, auto-regressive fashion. In this paper, we introduce Token-level Direct Preference Optimization (TDPO), a novel approach to align LLMs with human preferences by optimizing policy at the token level. Unlike previous methods, which face challenges in divergence efficiency, TDPO incorporates forward KL divergence constraints for each token, improving alignment and diversity. Utilizing the Bradley-Terry model for a token-based reward system, TDPO enhances the regulation of KL divergence, while preserving simplicity without the need for explicit reward modeling. Experimental results across various text tasks demonstrate TDPO's superior performance in balancing alignment with generation diversity. Notably, fine-tuning with TDPO strikes a better balance than DPO in the controlled sentiment generation and single-turn dialogue datasets, and significantly improves the quality of generated responses compared to both DPO and PPO-based RLHF methods. Our code is open-sourced at https://github.com/Vance0124/Token-level-Direct-Preference-Optimization.

Temporal misalignment (time offset) between sensors is common in low cost visual-inertial odometry (VIO) systems. Such temporal misalignment introduces inconsistent constraints for state estimation, leading to a significant positioning drift especially in high dynamic motion scenarios. In this article, we focus on online temporal calibration to reduce the positioning drift caused by the time offset for high dynamic motion VIO. For the time offset observation model, most existing methods rely on accurate state estimation or stable visual tracking. For the prediction model, current methods oversimplify the time offset as a constant value with white Gaussian noise. However, these ideal conditions are seldom satisfied in real high dynamic scenarios, resulting in the poor performance. In this paper, we introduce online time offset modeling networks (TON) to enhance real-time temporal calibration. TON improves the accuracy of time offset observation and prediction modeling. Specifically, for observation modeling, we propose feature velocity observation networks to enhance velocity computation for features in unstable visual tracking conditions. For prediction modeling, we present time offset prediction networks to learn its evolution pattern. To highlight the effectiveness of our method, we integrate the proposed TON into both optimization-based and filter-based VIO systems. Simulation and real-world experiments are conducted to demonstrate the enhanced performance of our approach. Additionally, to contribute to the VIO community, we will open-source the code of our method on: https://github.com/Franky-X/FVON-TPN.

In recent years, Neural Radiance Fields (NeRFs) have demonstrated significant potential in encoding highly-detailed 3D geometry and environmental appearance, positioning themselves as a promising alternative to traditional explicit representation for 3D scene reconstruction. However, the predominant reliance on RGB imaging presupposes ideal lighting conditions: a premise frequently unmet in robotic applications plagued by poor lighting or visual obstructions. This limitation overlooks the capabilities of infrared (IR) cameras, which excel in low-light detection and present a robust alternative under such adverse scenarios. To tackle these issues, we introduce Thermal-NeRF, the first method that estimates a volumetric scene representation in the form of a NeRF solely from IR imaging. By leveraging a thermal mapping and structural thermal constraint derived from the thermal characteristics of IR imaging, our method showcasing unparalleled proficiency in recovering NeRFs in visually degraded scenes where RGB-based methods fall short. We conduct extensive experiments to demonstrate that Thermal-NeRF can achieve superior quality compared to existing methods. Furthermore, we contribute a dataset for IR-based NeRF applications, paving the way for future research in IR NeRF reconstruction.

In Reinforcement Learning (RL), it is commonly assumed that an immediate reward signal is generated for each action taken by the agent, helping the agent maximize cumulative rewards to obtain the optimal policy. However, in many real-world scenarios, immediate reward signals are not obtainable; instead, agents receive a single reward that is contingent upon a partial sequence or a complete trajectory. In this work, we define this challenging problem as Reinforcement Learning from Bagged Reward (RLBR), where sequences of data are treated as bags with non-Markovian bagged rewards. We provide a theoretical study to establish the connection between RLBR and standard RL in Markov Decision Processes (MDPs). To effectively explore the reward distributions within these bags and enhance policy training, we propose a Transformer-based reward model, the Reward Bag Transformer, which employs a bidirectional attention mechanism to interpret contextual nuances and temporal dependencies within each bag. Our empirical evaluations reveal that the challenge intensifies as the bag length increases, leading to the performance degradation due to reduced informational granularity. Nevertheless, our approach consistently outperforms existing methods, demonstrating the least decline in efficacy across varying bag lengths and excelling in approximating the original MDP's reward distribution.

De novo drug design is a pivotal issue in pharmacology and a new area of focus in AI for science research. A central challenge in this field is to generate molecules with specific properties while also producing a wide range of diverse candidates. Although advanced technologies such as transformer models and reinforcement learning have been applied in drug design, their potential has not been fully realized. Therefore, we propose MolRL-MGPT, a reinforcement learning algorithm with multiple GPT agents for drug molecular generation. To promote molecular diversity, we encourage the agents to collaborate in searching for desirable molecules in diverse directions. Our algorithm has shown promising results on the GuacaMol benchmark and exhibits efficacy in designing inhibitors against SARS-CoV-2 protein targets. The codes are available at: https://github.com/HXYfighter/MolRL-MGPT., Comment: Accepted by NeurIPS 2023

Skin lesion segmentation is of great significance for skin lesion analysis and subsequent treatment. It is still a challenging task due to the irregular and fuzzy lesion borders, and diversity of skin lesions. In this paper, we propose Triple-UNet to automatically segment skin lesions. It is an organic combination of three UNet architectures with suitable modules. In order to concatenate the first and second sub-networks more effectively, we design a region of interest enhancement module (ROIE). The ROIE enhances the target object region of the image by using the predicted score map of the first UNet. The features learned by the first UNet and the enhanced image help the second UNet obtain a better score map. Finally, the results are fine-tuned by the third UNet. We evaluate our algorithm on a publicly available dataset of skin lesion segmentation. Experiments show that Triple-UNet outperforms the state-of-the-art on skin lesion segmentation., Comment: 15 pages, 5 figures

In this paper, we propose an Invariant Extended Kalman Filter (IEKF) based Visual-Inertial Odometry (VIO) using multiple features in man-made environments. Conventional EKF-based VIO usually suffers from system inconsistency and angular drift that naturally occurs in feature-based methods. However, in man-made environments, notable structural regularities, such as lines and vanishing points, offer valuable cues for localization. To exploit these structural features effectively and maintain system consistency, we design a right invariant filter-based VIO scheme incorporating point, line, and vanishing point features. We demonstrate that the conventional additive error definition for point features can also preserve system consistency like the invariant error definition by proving a mathematically equivalent measurement model. And a similar conclusion is established for line features. Additionally, we conduct an invariant filter-based observability analysis proving that vanishing point measurement maintains unobservable directions naturally. Both simulation and real-world tests are conducted to validate our methods' pose accuracy and consistency. The experimental results validate the competitive performance of our method, highlighting its ability to deliver accurate and consistent pose estimation in man-made environments., Comment: ROBIO 2023

Automated Synthesis Planning has recently re-emerged as a research area at the intersection of chemistry and machine learning. Despite the appearance of steady progress, we argue that imperfect benchmarks and inconsistent comparisons mask systematic shortcomings of existing techniques, and unnecessarily hamper progress. To remedy this, we present a synthesis planning library with an extensive benchmarking framework, called syntheseus, which promotes best practice by default, enabling consistent meaningful evaluation of single-step models and multi-step planning algorithms. We demonstrate the capabilities of syntheseus by re-evaluating several previous retrosynthesis algorithms, and find that the ranking of state-of-the-art models changes in controlled evaluation experiments. We end with guidance for future works in this area, and call the community to engage in the discussion on how to improve benchmarks for synthesis planning., Comment: Accepted for publication in Faraday Discussions

Urban segmentation and lane detection are two important tasks for traffic scene perception. Accuracy and fast inference speed of visual perception are crucial for autonomous driving safety. Fine and complex geometric objects are the most challenging but important recognition targets in traffic scene, such as pedestrians, traffic signs and lanes. In this paper, a simple and efficient topology-aware energy loss function-based network training strategy named EIEGSeg is proposed. EIEGSeg is designed for multi-class segmentation on real-time traffic scene perception. To be specific, the convolutional neural network (CNN) extracts image features and produces multiple outputs, and the elastic interaction energy loss function (EIEL) drives the predictions moving toward the ground truth until they are completely overlapped. Our strategy performs well especially on fine-scale structure, \textit{i.e.} small or irregularly shaped objects can be identified more accurately, and discontinuity issues on slender objects can be improved. We quantitatively and qualitatively analyze our method on three traffic datasets, including urban scene segmentation data Cityscapes and lane detection data TuSimple and CULane. Our results demonstrate that EIEGSeg consistently improves the performance, especially on real-time, lightweight networks that are better suited for autonomous driving.

Large Language Models (LLMs) excel in various tasks, but they rely on carefully crafted prompts that often demand substantial human effort. To automate this process, in this paper, we propose a novel framework for discrete prompt optimization, called EvoPrompt, which borrows the idea of evolutionary algorithms (EAs) as they exhibit good performance and fast convergence. To enable EAs to work on discrete prompts, which are natural language expressions that need to be coherent and human-readable, we connect LLMs with EAs. This approach allows us to simultaneously leverage the powerful language processing capabilities of LLMs and the efficient optimization performance of EAs. Specifically, abstaining from any gradients or parameters, EvoPrompt starts from a population of prompts and iteratively generates new prompts with LLMs based on the evolutionary operators, improving the population based on the development set. We optimize prompts for both closed- and open-source LLMs including GPT-3.5 and Alpaca, on 31 datasets covering language understanding, generation tasks, as well as BIG-Bench Hard (BBH) tasks. EvoPrompt significantly outperforms human-engineered prompts and existing methods for automatic prompt generation (e.g., up to 25% on BBH). Furthermore, EvoPrompt demonstrates that connecting LLMs with EAs creates synergies, which could inspire further research on the combination of LLMs and conventional algorithms., Comment: International Conference on Learning Representations (ICLR) 2024

To investigate the influence of ion spin on the coupling between ferromagnetism and ferroelectricity in type II multiferroic perovskite, we prepared the multiferroic perovskite Er0.9La0.1Cr0.8Fe0.2O3 (ELCFO) using the sol-gel method, and explored the macroscopic magnetic properties of ELCFO through M\"ossbauer spectrum and magnetic testing. The thermal magnetic curve was analyzed to examine the state and change of each ionic spin in the ELCFO system at different temperature ranges, and the role of ionic spin in the coupling between ferromagnetism and ferroelectricity was investigated. This study provides a theoretical basis for further research on multiferroic perovskites and has practical implications.

Simultaneously odometry and mapping using LiDAR data is an important task for mobile systems to achieve full autonomy in large-scale environments. However, most existing LiDAR-based methods prioritize tracking quality over reconstruction quality. Although the recently developed neural radiance fields (NeRF) have shown promising advances in implicit reconstruction for indoor environments, the problem of simultaneous odometry and mapping for large-scale scenarios using incremental LiDAR data remains unexplored. To bridge this gap, in this paper, we propose a novel NeRF-based LiDAR odometry and mapping approach, NeRF-LOAM, consisting of three modules neural odometry, neural mapping, and mesh reconstruction. All these modules utilize our proposed neural signed distance function, which separates LiDAR points into ground and non-ground points to reduce Z-axis drift, optimizes odometry and voxel embeddings concurrently, and in the end generates dense smooth mesh maps of the environment. Moreover, this joint optimization allows our NeRF-LOAM to be pre-trained free and exhibit strong generalization abilities when applied to different environments. Extensive evaluations on three publicly available datasets demonstrate that our approach achieves state-of-the-art odometry and mapping performance, as well as a strong generalization in large-scale environments utilizing LiDAR data. Furthermore, we perform multiple ablation studies to validate the effectiveness of our network design. The implementation of our approach will be made available at https://github.com/JunyuanDeng/NeRF-LOAM.

Retrosynthesis, which aims to find a route to synthesize a target molecule from commercially available starting materials, is a critical task in drug discovery and materials design. Recently, the combination of ML-based single-step reaction predictors with multi-step planners has led to promising results. However, the single-step predictors are mostly trained offline to optimize the single-step accuracy, without considering complete routes. Here, we leverage reinforcement learning (RL) to improve the single-step predictor, by using a tree-shaped MDP to optimize complete routes. Specifically, we propose a novel online training algorithm, called Planning with Dual Value Networks (PDVN), which alternates between the planning phase and updating phase. In PDVN, we construct two separate value networks to predict the synthesizability and cost of molecules, respectively. To maintain the single-step accuracy, we design a two-branch network structure for the single-step predictor. On the widely-used USPTO dataset, our PDVN algorithm improves the search success rate of existing multi-step planners (e.g., increasing the success rate from 85.79% to 98.95% for Retro*, and reducing the number of model calls by half while solving 99.47% molecules for RetroGraph). Additionally, PDVN helps find shorter synthesis routes (e.g., reducing the average route length from 5.76 to 4.83 for Retro*, and from 5.63 to 4.78 for RetroGraph). Our code is available at \url{https://github.com/DiXue98/PDVN}., Comment: Accepted to ICML 2023

Deep reinforcement learning (DRL) has attracted much attention in automated game testing. Early attempts rely on game internal information for game space exploration, thus requiring deep integration with games, which is inconvenient for practical applications. In this work, we propose using only screenshots/pixels as input for automated game testing and build a general game testing agent, Inspector, that can be easily applied to different games without deep integration with games. In addition to covering all game space for testing, our agent tries to take human-like behaviors to interact with key objects in a game, since some bugs usually happen in player-object interactions. Inspector is based on purely pixel inputs and comprises three key modules: game space explorer, key object detector, and human-like object investigator. Game space explorer aims to explore the whole game space by using a curiosity-based reward function with pixel inputs. Key object detector aims to detect key objects in a game, based on a small number of labeled screenshots. Human-like object investigator aims to mimic human behaviors for investigating key objects via imitation learning. We conduct experiments on two popular video games: Shooter Game and Action RPG Game. Experiment results demonstrate the effectiveness of Inspector in exploring game space, detecting key objects, and investigating objects. Moreover, Inspector successfully discovers two potential bugs in those two games. The demo video of Inspector is available at https://github.com/Inspector-GameTesting/Inspector-GameTesting., Comment: Accepted as IEEE CoG2022 proceedings paper (Oral)

Proximal Policy Optimization (PPO) methods learn a policy by iteratively performing multiple mini-batch optimization epochs of a surrogate objective with one set of sampled data. Ratio clipping PPO is a popular variant that clips the probability ratios between the target policy and the policy used to collect samples. Ratio clipping yields a pessimistic estimate of the original surrogate objective, and has been shown to be crucial for strong performance. We show in this paper that such ratio clipping may not be a good option as it can fail to effectively bound the ratios. Instead, one can directly optimize the original surrogate objective for multiple epochs; the key is to find a proper condition to early stop the optimization epoch in each iteration. Our theoretical analysis sheds light on how to determine when to stop the optimization epoch, and call the resulting algorithm Early Stopping Policy Optimization (ESPO). We compare ESPO with PPO across many continuous control tasks and show that ESPO significantly outperforms PPO. Furthermore, we show that ESPO can be easily scaled up to distributed training with many workers, delivering strong performance as well.