Determination of Trace Organic Contaminant Concentration via Machine Classification of Surface-Enhanced Raman Spectra

Accurate detection and analysis of traces of persistent organic pollutants in water is important in many areas, including environmental monitoring and food quality control, due to their long environmental stability and potential bioaccumulation. While conventional analysis of organic pollutants requires expensive equipment, surface enhanced Raman spectroscopy (SERS) has demonstrated great potential for accurate detection of these contaminants. However, SERS analytical difficulties, such as spectral preprocessing, denoising, and substrate-based spectral variation, have hindered widespread use of the technique. Here, we demonstrate an approach for predicting the concentration of sample pollutants from messy, unprocessed Raman data using machine learning. Frequency domain transform methods, including the Fourier and Walsh Hadamard transforms, are applied to sets of Raman spectra of three model micropollutants in water (rhodamine 6G, chlorpyrifos, and triclosan), which are then used to train machine learning algorithms. Using standard machine learning models, the concentration of sample pollutants are predicted with more than 80 percent cross-validation accuracy from raw Raman data. cross-validation accuracy of 85 percent was achieved using deep learning for a moderately sized dataset (100 spectra), and 70 to 80 percent cross-validation accuracy was achieved even for very small datasets (50 spectra). Additionally, standard models were shown to accurately identify characteristic peaks via analysis of their importance scores. The approach shown here has the potential to be applied to facilitate accurate detection and analysis of persistent organic pollutants by surface-enhanced Raman spectroscopy.

Towards Better Data Exploitation In Self-Supervised Monocular Depth Estimation

Depth estimation plays an important role in the robotic perception system. Self-supervised monocular paradigm has gained significant attention since it can free training from the reliance on depth annotations. Despite recent advancements, existing self-supervised methods still underutilize the available training data, limiting their generalization ability. In this paper, we take two data augmentation techniques, namely Resizing-Cropping and Splitting-Permuting, to fully exploit the potential of training datasets. Specifically, the original image and the generated two augmented images are fed into the training pipeline simultaneously and we leverage them to conduct self-distillation. Additionally, we introduce the detail-enhanced DepthNet with an extra full-scale branch in the encoder and a grid decoder to enhance the restoration of fine details in depth maps. Experimental results demonstrate our method can achieve state-of-the-art performance on the KITTI benchmark, with both raw ground truth and improved ground truth. Moreover, our models also show superior generalization performance when transferring to Make3D and NYUv2 datasets. Our codes are available at https://github.com/Sauf4896/BDEdepth.

Optimizing the switching operation in monoclonal antibody production: Economic MPC and reinforcement learning

Monoclonal antibodies (mAbs) have emerged as indispensable assets in medicine, and are currently at the forefront of biopharmaceutical product development. However, the growing market demand and the substantial doses required for mAb clinical treatments necessitate significant progress in its large-scale production. Most of the processes for industrial mAb production rely on batch operations, which result in significant downtime. The shift towards a fully continuous and integrated manufacturing process holds the potential to boost product yield and quality, while eliminating the extra expenses associated with storing intermediate products. The integrated continuous mAb production process can be divided into the upstream and downstream processes. One crucial aspect that ensures the continuity of the integrated process is the switching of the capture columns, which are typically chromatography columns operated in a fed-batch manner downstream. Due to the discrete nature of the switching operation, advanced process control algorithms such as economic MPC (EMPC) are computationally difficult to implement. This is because an integer nonlinear program (INLP) needs to be solved online at each sampling time. This paper introduces two computationally-efficient approaches for EMPC implementation, namely, a sigmoid function approximation approach and a rectified linear unit (ReLU) approximation approach. It also explores the application of deep reinforcement learning (DRL). These three methods are compared to the traditional switching approach which is based on a 1% product breakthrough rule and which involves no optimization.

Integrating machine learning paradigms and mixed-integer model predictive control for irrigation scheduling

The agricultural sector currently faces significant challenges in water resource conservation and crop yield optimization, primarily due to concerns over freshwater scarcity. Traditional irrigation scheduling methods often prove inadequate in meeting the needs of large-scale irrigation systems. To address this issue, this paper proposes a predictive irrigation scheduler that leverages the three paradigms of machine learning to optimize irrigation schedules. The proposed scheduler employs the k-means clustering approach to divide the field into distinct irrigation management zones based on soil hydraulic parameters and topology information. Furthermore, a long short-term memory network is employed to develop dynamic models for each management zone, enabling accurate predictions of soil moisture dynamics. Formulated as a mixed-integer model predictive control problem, the scheduler aims to maximize water uptake while minimizing overall water consumption and irrigation costs. To tackle the mixed-integer optimization challenge, the proximal policy optimization algorithm is utilized to train a reinforcement learning agent responsible for making daily irrigation decisions. To evaluate the performance of the proposed scheduler, a 26.4-hectare field in Lethbridge, Canada, was chosen as a case study for the 2015 and 2022 growing seasons. The results demonstrate the superiority of the proposed scheduler compared to a traditional irrigation scheduling method in terms of water use efficiency and crop yield improvement for both growing seasons. Notably, the proposed scheduler achieved water savings ranging from 6.4% to 22.8%, along with yield increases ranging from 2.3% to 4.3%.

Control invariant set enhanced safe reinforcement learning: improved sampling efficiency, guaranteed stability and robustness

Reinforcement learning (RL) is an area of significant research interest, and safe RL in particular is attracting attention due to its ability to handle safety-driven constraints that are crucial for real-world applications. This work proposes a novel approach to RL training, called control invariant set (CIS) enhanced RL, which leverages the advantages of utilizing the explicit form of CIS to improve stability guarantees and sampling efficiency. Furthermore, the robustness of the proposed approach is investigated in the presence of uncertainty. The approach consists of two learning stages: offline and online. In the offline stage, CIS is incorporated into the reward design, initial state sampling, and state reset procedures. This incorporation of CIS facilitates improved sampling efficiency during the offline training process. In the online stage, RL is retrained whenever the predicted next step state is outside of the CIS, which serves as a stability criterion, by introducing a Safety Supervisor to examine the safety of the action and make necessary corrections. The stability analysis is conducted for both cases, with and without uncertainty. To evaluate the proposed approach, we apply it to a simulated chemical reactor. The results show a significant improvement in sampling efficiency during offline training and closed-loop stability guarantee in the online implementation, with and without uncertainty.

Control invariant set enhanced reinforcement learning for process control: improved sampling efficiency and guaranteed stability

Reinforcement learning (RL) is an area of significant research interest, and safe RL in particular is attracting attention due to its ability to handle safety-driven constraints that are crucial for real-world applications of RL algorithms. This work proposes a novel approach to RL training, called control invariant set (CIS) enhanced RL, which leverages the benefits of CIS to improve stability guarantees and sampling efficiency. The approach consists of two learning stages: offline and online. In the offline stage, CIS is incorporated into the reward design, initial state sampling, and state reset procedures. In the online stage, RL is retrained whenever the state is outside of CIS, which serves as a stability criterion. A backup table that utilizes the explicit form of CIS is obtained to ensure the online stability. To evaluate the proposed approach, we apply it to a simulated chemical reactor. The results show a significant improvement in sampling efficiency during offline training and closed-loop stability in the online implementation.

SoftCLIP: Softer Cross-modal Alignment Makes CLIP Stronger

During the preceding biennium, vision-language pre-training has achieved noteworthy success on several downstream tasks. Nevertheless, acquiring high-quality image-text pairs, where the pairs are entirely exclusive of each other, remains a challenging task, and noise exists in the commonly used datasets. To address this issue, we propose SoftCLIP, a novel approach that relaxes the strict one-to-one constraint and achieves a soft cross-modal alignment by introducing a softened target, which is generated from the fine-grained intra-modal self-similarity. The intra-modal guidance is indicative to enable two pairs have some local similarities and model many-to-many relationships between the two modalities. Besides, since the positive still dominates in the softened target distribution, we disentangle the negatives in the distribution to further boost the relation alignment with the negatives in the cross-modal learning. Extensive experiments demonstrate the effectiveness of SoftCLIP. In particular, on ImageNet zero-shot classification task, using CC3M/CC12M as pre-training dataset, SoftCLIP brings a top-1 accuracy improvement of 6.8%/7.2% over the CLIP baseline.

Progressive Motion Context Refine Network for Efficient Video Frame Interpolation

Recently, flow-based frame interpolation methods have achieved great success by first modeling optical flow between target and input frames, and then building synthesis network for target frame generation. However, above cascaded architecture can lead to large model size and inference delay, hindering them from mobile and real-time applications. To solve this problem, we propose a novel Progressive Motion Context Refine Network (PMCRNet) to predict motion fields and image context jointly for higher efficiency. Different from others that directly synthesize target frame from deep feature, we explore to simplify frame interpolation task by borrowing existing texture from adjacent input frames, which means that decoder in each pyramid level of our PMCRNet only needs to update easier intermediate optical flow, occlusion merge mask and image residual. Moreover, we introduce a new annealed multi-scale reconstruction loss to better guide the learning process of this efficient PMCRNet. Experiments on multiple benchmarks show that proposed approaches not only achieve favorable quantitative and qualitative results but also reduces current model size and running time significantly.

ATCA: an Arc Trajectory Based Model with Curvature Attention for Video Frame Interpolation

Video frame interpolation is a classic and challenging low-level computer vision task. Recently, deep learning based methods have achieved impressive results, and it has been proven that optical flow based methods can synthesize frames with higher quality. However, most flow-based methods assume a line trajectory with a constant velocity between two input frames. Only a little work enforces predictions with curvilinear trajectory, but this requires more than two frames as input to estimate the acceleration, which takes more time and memory to execute. To address this problem, we propose an arc trajectory based model (ATCA), which learns motion prior from only two consecutive frames and also is lightweight. Experiments show that our approach performs better than many SOTA methods with fewer parameters and faster inference speed.

SMPL: Simulated Industrial Manufacturing and Process Control Learning Environments

Traditional biological and pharmaceutical manufacturing plants are controlled by human workers or pre-defined thresholds. Modernized factories have advanced process control algorithms such as model predictive control (MPC). However, there is little exploration of applying deep reinforcement learning to control manufacturing plants. One of the reasons is the lack of high fidelity simulations and standard APIs for benchmarking. To bridge this gap, we develop an easy-to-use library that includes five high-fidelity simulation environments: BeerFMTEnv, ReactorEnv, AtropineEnv, PenSimEnv and mAbEnv, which cover a wide range of manufacturing processes. We build these environments on published dynamics models. Furthermore, we benchmark online and offline, model-based and model-free reinforcement learning algorithms for comparisons of follow-up research.