Physical formula enhanced multi-task learning for pharmacokinetics prediction

Artificial intelligence (AI) technology has demonstrated remarkable potential in drug dis-covery, where pharmacokinetics plays a crucial role in determining the dosage, safety, and efficacy of new drugs. A major challenge for AI-driven drug discovery (AIDD) is the scarcity of high-quality data, which often requires extensive wet-lab work. A typical example of this is pharmacokinetic experiments. In this work, we develop a physical formula enhanced mul-ti-task learning (PEMAL) method that predicts four key parameters of pharmacokinetics simultaneously. By incorporating physical formulas into the multi-task framework, PEMAL facilitates effective knowledge sharing and target alignment among the pharmacokinetic parameters, thereby enhancing the accuracy of prediction. Our experiments reveal that PEMAL significantly lowers the data demand, compared to typical Graph Neural Networks. Moreover, we demonstrate that PEMAL enhances the robustness to noise, an advantage that conventional Neural Networks do not possess. Another advantage of PEMAL is its high flexibility, which can be potentially applied to other multi-task machine learning scenarios. Overall, our work illustrates the benefits and potential of using PEMAL in AIDD and other scenarios with data scarcity and noise.

LOCR: Location-Guided Transformer for Optical Character Recognition

Academic documents are packed with texts, equations, tables, and figures, requiring comprehensive understanding for accurate Optical Character Recognition (OCR). While end-to-end OCR methods offer improved accuracy over layout-based approaches, they often grapple with significant repetition issues, especially with complex layouts in Out-Of-Domain (OOD) documents.To tackle this issue, we propose LOCR, a model that integrates location guiding into the transformer architecture during autoregression. We train the model on a dataset comprising over 77M text-location pairs from 125K academic document pages, including bounding boxes for words, tables and mathematical symbols. LOCR adeptly handles various formatting elements and generates content in Markdown language. It outperforms all existing methods in our test set constructed from arXiv, as measured by edit distance, BLEU, METEOR and F-measure.LOCR also reduces repetition frequency from 4.4% of pages to 0.5% in the arXiv dataset, from 13.2% to 1.3% in OOD quantum physics documents and from 8.1% to 1.8% in OOD marketing documents. Additionally, LOCR features an interactive OCR mode, facilitating the generation of complex documents through a few location prompts from human.

ChemLLM: A Chemical Large Language Model

Large language models (LLMs) have made impressive progress in chemistry applications, including molecular property prediction, molecular generation, experimental protocol design, etc. However, the community lacks a dialogue-based model specifically designed for chemistry. The challenge arises from the fact that most chemical data and scientific knowledge are primarily stored in structured databases, and the direct use of these structured data compromises the model's ability to maintain coherent dialogue. To tackle this issue, we develop a novel template-based instruction construction method that transforms structured knowledge into plain dialogue, making it suitable for language model training. By leveraging this approach, we develop ChemLLM, the first large language model dedicated to chemistry, capable of performing various tasks across chemical disciplines with smooth dialogue interaction. ChemLLM beats GPT-3.5 on all three principal tasks in chemistry, i.e., name conversion, molecular caption, and reaction prediction, and surpasses GPT-4 on two of them. Remarkably, ChemLLM also shows exceptional adaptability to related mathematical and physical tasks despite being trained mainly on chemical-centric corpora. Furthermore, ChemLLM demonstrates proficiency in specialized NLP tasks within chemistry, such as literature translation and cheminformatic programming. ChemLLM opens up a new avenue for exploration within chemical studies, while our method of integrating structured chemical knowledge into dialogue systems sets a new frontier for developing LLMs across various scientific fields. Codes, Datasets, and Model weights are publicly accessible at hf.co/AI4Chem/ChemLLM-7B-Chat.

SeCo: Separating Unknown Musical Visual Sounds with Consistency Guidance

Recent years have witnessed the success of deep learning on the visual sound separation task. However, existing works follow similar settings where the training and testing datasets share the same musical instrument categories, which to some extent limits the versatility of this task. In this work, we focus on a more general and challenging scenario, namely the separation of unknown musical instruments, where the categories in training and testing phases have no overlap with each other. To tackle this new setting, we propose the Separation-with-Consistency (SeCo) framework, which can accomplish the separation on unknown categories by exploiting the consistency constraints. Furthermore, to capture richer characteristics of the novel melodies, we devise an online matching strategy, which can bring stable enhancements with no cost of extra parameters. Experiments demonstrate that our SeCo framework exhibits strong adaptation ability on the novel musical categories and outperforms the baseline methods by a significant margin.

Delving into Localization Errors for Monocular 3D Object Detection

Estimating 3D bounding boxes from monocular images is an essential component in autonomous driving, while accurate 3D object detection from this kind of data is very challenging. In this work, by intensive diagnosis experiments, we quantify the impact introduced by each sub-task and found the `localization error' is the vital factor in restricting monocular 3D detection. Besides, we also investigate the underlying reasons behind localization errors, analyze the issues they might bring, and propose three strategies. First, we revisit the misalignment between the center of the 2D bounding box and the projected center of the 3D object, which is a vital factor leading to low localization accuracy. Second, we observe that accurately localizing distant objects with existing technologies is almost impossible, while those samples will mislead the learned network. To this end, we propose to remove such samples from the training set for improving the overall performance of the detector. Lastly, we also propose a novel 3D IoU oriented loss for the size estimation of the object, which is not affected by `localization error'. We conduct extensive experiments on the KITTI dataset, where the proposed method achieves real-time detection and outperforms previous methods by a large margin. The code will be made available at: https://github.com/xinzhuma/monodle.

Performance Optimization for Federated Person Re-identification via Benchmark Analysis

Federated learning is a privacy-preserving machine learning technique that learns a shared model across decentralized clients. It can alleviate privacy concerns of personal re-identification, an important computer vision task. In this work, we implement federated learning to person re-identification (FedReID) and optimize its performance affected by statistical heterogeneity in the real-world scenario. We first construct a new benchmark to investigate the performance of FedReID. This benchmark consists of (1) nine datasets with different volumes sourced from different domains to simulate the heterogeneous situation in reality, (2) two federated scenarios, and (3) an enhanced federated algorithm for FedReID. The benchmark analysis shows that the client-edge-cloud architecture, represented by the federated-by-dataset scenario, has better performance than client-server architecture in FedReID. It also reveals the bottlenecks of FedReID under the real-world scenario, including poor performance of large datasets caused by unbalanced weights in model aggregation and challenges in convergence. Then we propose two optimization methods: (1) To address the unbalanced weight problem, we propose a new method to dynamically change the weights according to the scale of model changes in clients in each training round; (2) To facilitate convergence, we adopt knowledge distillation to refine the server model with knowledge generated from client models on a public dataset. Experiment results demonstrate that our strategies can achieve much better convergence with superior performance on all datasets. We believe that our work will inspire the community to further explore the implementation of federated learning on more computer vision tasks in real-world scenarios.

Cheaper Pre-training Lunch: An Efficient Paradigm for Object Detection

In this paper, we propose a general and efficient pre-training paradigm, Jigsaw pre-training, for object detection. Jigsaw pre-training needs only the target detection dataset while taking only 1/4 computational resources compared to the widely adopted ImageNet pre-training. To build such an efficient paradigm, we reduce the potential redundancy by carefully extracting useful samples from the original images, assembling samples in a Jigsaw manner as input, and using an ERF-adaptive dense classification strategy for model pre-training. These designs include not only a new input pattern to improve the spatial utilization but also a novel learning objective to expand the effective receptive field of the pre-trained model. The efficiency and superiority of Jigsaw pre-training are validated by extensive experiments on the MS-COCO dataset, where the results indicate that the models using Jigsaw pre-training are able to achieve on-par or even better detection performances compared with the ImageNet pre-trained counterparts.

EcoNAS: Finding Proxies for Economical Neural Architecture Search

Neural Architecture Search (NAS) achieves significant progress in many computer vision tasks. While many methods have been proposed to improve the efficiency of NAS, the search progress is still laborious because training and evaluating plausible architectures over large search space is time-consuming. Assessing network candidates under a proxy (i.e., computationally reduced setting) thus becomes inevitable. In this paper, we observe that most existing proxies exhibit different behaviors in maintaining the rank consistency among network candidates. In particular, some proxies can be more reliable -- the rank of candidates does not differ much comparing their reduced setting performance and final performance. In this paper, we systematically investigate some widely adopted reduction factors and report our observations. Inspired by these observations, we present a reliable proxy and further formulate a hierarchical proxy strategy. The strategy spends more computations on candidate networks that are potentially more accurate, while discards unpromising ones in early stage with a fast proxy. This leads to an economical evolutionary-based NAS (EcoNAS), which achieves an impressive 400x search time reduction in comparison to the evolutionary-based state of the art (8 vs. 3150 GPU days). Some new proxies led by our observations can also be applied to accelerate other NAS methods while still able to discover good candidate networks with performance matching those found by previous proxy strategies.

WIDER Face and Pedestrian Challenge 2018: Methods and Results

This paper presents a review of the 2018 WIDER Challenge on Face and Pedestrian. The challenge focuses on the problem of precise localization of human faces and bodies, and accurate association of identities. It comprises of three tracks: (i) WIDER Face which aims at soliciting new approaches to advance the state-of-the-art in face detection, (ii) WIDER Pedestrian which aims to find effective and efficient approaches to address the problem of pedestrian detection in unconstrained environments, and (iii) WIDER Person Search which presents an exciting challenge of searching persons across 192 movies. In total, 73 teams made valid submissions to the challenge tracks. We summarize the winning solutions for all three tracks. and present discussions on open problems and potential research directions in these topics.