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Molecule discovery plays a crucial role in various scientific fields, advancing the design of tailored materials and drugs. Traditional methods for molecule discovery follow a trial-and-error process, which are both time-consuming and costly, while computational approaches such as artificial intelligence (AI) have emerged as revolutionary tools to expedite various tasks, like molecule-caption translation. Despite the importance of molecule-caption translation for molecule discovery, most of the existing methods heavily rely on domain experts, require excessive computational cost, and suffer from poor performance. On the other hand, Large Language Models (LLMs), like ChatGPT, have shown remarkable performance in various cross-modal tasks due to their great powerful capabilities in natural language understanding, generalization, and reasoning, which provides unprecedented opportunities to advance molecule discovery. To address the above limitations, in this work, we propose a novel LLMs-based framework (\textbf{MolReGPT}) for molecule-caption translation, where a retrieval-based prompt paradigm is introduced to empower molecule discovery with LLMs like ChatGPT without fine-tuning. More specifically, MolReGPT leverages the principle of molecular similarity to retrieve similar molecules and their text descriptions from a local database to ground the generation of LLMs through in-context few-shot molecule learning. We evaluate the effectiveness of MolReGPT via molecule-caption translation, which includes molecule understanding and text-based molecule generation. Experimental results show that MolReGPT outperforms fine-tuned models like MolT5-base without any additional training. To the best of our knowledge, MolReGPT is the first work to leverage LLMs in molecule-caption translation for advancing molecule discovery.

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ACM/IEEE第23屆模型驅動工程語言和系統國際會議,是模型驅動軟件和系統工程的首要會議系列,由ACM-SIGSOFT和IEEE-TCSE支持組織。自1998年以來,模型涵蓋了建模的各個方面,從語言和方法到工具和應用程序。模特的參加者來自不同的背景,包括研究人員、學者、工程師和工業專業人士。MODELS 2019是一個論壇,參與者可以圍繞建模和模型驅動的軟件和系統交流前沿研究成果和創新實踐經驗。今年的版本將為建模社區提供進一步推進建模基礎的機會,并在網絡物理系統、嵌入式系統、社會技術系統、云計算、大數據、機器學習、安全、開源等新興領域提出建模的創新應用以及可持續性。 官網鏈接: · HTTPS · 示例 · Learning · Performer ·
2023 年 8 月 3 日

In computational pathology, automatic nuclei instance segmentation plays an essential role in whole slide image analysis. While many computerized approaches have been proposed for this task, supervised deep learning (DL) methods have shown superior segmentation performances compared to classical machine learning and image processing techniques. However, these models need fully annotated datasets for training which is challenging to acquire, especially in the medical domain. In this work, we release one of the biggest fully manually annotated datasets of nuclei in Hematoxylin and Eosin (H&E)-stained histological images, called NuInsSeg. This dataset contains 665 image patches with more than 30,000 manually segmented nuclei from 31 human and mouse organs. Moreover, for the first time, we provide additional ambiguous area masks for the entire dataset. These vague areas represent the parts of the images where precise and deterministic manual annotations are impossible, even for human experts. The dataset and detailed step-by-step instructions to generate related segmentation masks are publicly available at //www.kaggle.com/datasets/ipateam/nuinsseg and //github.com/masih4/NuInsSeg, respectively.

Quadruped robots have the distinct ability to adapt their body and step height to navigate through cluttered environments. Nonetheless, for these robots to utilize their full potential in real-world scenarios, they require awareness of their environment and obstacle geometry. We propose a novel multi-agent robotic system that incorporates cutting-edge technologies. The proposed solution features a 3D neural reconstruction algorithm that enables navigation of a quadruped robot in both static and semi-static environments. The prior areas of the environment are also segmented according to the quadruped robots' abilities to pass them. Moreover, we have developed an adaptive neural field optimal motion planner (ANFOMP) that considers both collision probability and obstacle height in 2D space.Our new navigation and mapping approach enables quadruped robots to adjust their height and behavior to navigate under arches and push through obstacles with smaller dimensions. The multi-agent mapping operation has proven to be highly accurate, with an obstacle reconstruction precision of 82%. Moreover, the quadruped robot can navigate with 3D obstacle information and the ANFOMP system, resulting in a 33.3% reduction in path length and a 70% reduction in navigation time.

Despite the broad application of Machine Learning models as a Service (MLaaS), they are vulnerable to model stealing attacks. These attacks can replicate the model functionality by using the black-box query process without any prior knowledge of the target victim model. Existing stealing defenses add deceptive perturbations to the victim's posterior probabilities to mislead the attackers. However, these defenses are now suffering problems of high inference computational overheads and unfavorable trade-offs between benign accuracy and stealing robustness, which challenges the feasibility of deployed models in practice. To address the problems, this paper proposes Isolation and Induction (InI), a novel and effective training framework for model stealing defenses. Instead of deploying auxiliary defense modules that introduce redundant inference time, InI directly trains a defensive model by isolating the adversary's training gradient from the expected gradient, which can effectively reduce the inference computational cost. In contrast to adding perturbations over model predictions that harm the benign accuracy, we train models to produce uninformative outputs against stealing queries, which can induce the adversary to extract little useful knowledge from victim models with minimal impact on the benign performance. Extensive experiments on several visual classification datasets (e.g., MNIST and CIFAR10) demonstrate the superior robustness (up to 48% reduction on stealing accuracy) and speed (up to 25.4x faster) of our InI over other state-of-the-art methods. Our codes can be found in //github.com/DIG-Beihang/InI-Model-Stealing-Defense.

Self-supervised learning general-purpose audio representations have demonstrated high performance in a variety of tasks. Although they can be optimized for application by fine-tuning, even higher performance can be expected if they can be specialized to pre-train for an application. This paper explores the challenges and solutions in specializing general-purpose audio representations for a specific application using speech, a highly demanding field, as an example. We enhance Masked Modeling Duo (M2D), a general-purpose model, to close the performance gap with state-of-the-art (SOTA) speech models. To do so, we propose a new task, denoising distillation, to learn from fine-grained clustered features, and M2D for Speech (M2D-S), which jointly learns the denoising distillation task and M2D masked prediction task. Experimental results show that M2D-S performs comparably to or outperforms SOTA speech models on the SUPERB benchmark, demonstrating that M2D can specialize in a demanding field. Our code is available at: //github.com/nttcslab/m2d/tree/master/speech

Livestream e-commerce integrates live streaming and online shopping, allowing viewers to make purchases while watching. However, effective marketing strategies remain a challenge due to limited empirical research and subjective biases from the absence of quantitative data. Current tools fail to capture the interdependence between live performances and feedback. This study identified computational features, formulated design requirements, and developed LiveRetro, an interactive visual analytics system. It enables comprehensive retrospective analysis of livestream e-commerce for streamers, viewers, and merchandise. LiveRetro employs enhanced visualization and time-series forecasting models to align performance features and feedback, identifying influences at channel, merchandise, feature, and segment levels. Through case studies and expert interviews, the system provides deep insights into the relationship between live performance and streaming statistics, enabling efficient strategic analysis from multiple perspectives.

Recent artificial intelligence (AI) systems have reached milestones in "grand challenges" ranging from Go to protein-folding. The capability to retrieve medical knowledge, reason over it, and answer medical questions comparably to physicians has long been viewed as one such grand challenge. Large language models (LLMs) have catalyzed significant progress in medical question answering; Med-PaLM was the first model to exceed a "passing" score in US Medical Licensing Examination (USMLE) style questions with a score of 67.2% on the MedQA dataset. However, this and other prior work suggested significant room for improvement, especially when models' answers were compared to clinicians' answers. Here we present Med-PaLM 2, which bridges these gaps by leveraging a combination of base LLM improvements (PaLM 2), medical domain finetuning, and prompting strategies including a novel ensemble refinement approach. Med-PaLM 2 scored up to 86.5% on the MedQA dataset, improving upon Med-PaLM by over 19% and setting a new state-of-the-art. We also observed performance approaching or exceeding state-of-the-art across MedMCQA, PubMedQA, and MMLU clinical topics datasets. We performed detailed human evaluations on long-form questions along multiple axes relevant to clinical applications. In pairwise comparative ranking of 1066 consumer medical questions, physicians preferred Med-PaLM 2 answers to those produced by physicians on eight of nine axes pertaining to clinical utility (p < 0.001). We also observed significant improvements compared to Med-PaLM on every evaluation axis (p < 0.001) on newly introduced datasets of 240 long-form "adversarial" questions to probe LLM limitations. While further studies are necessary to validate the efficacy of these models in real-world settings, these results highlight rapid progress towards physician-level performance in medical question answering.

Knowledge plays a critical role in artificial intelligence. Recently, the extensive success of pre-trained language models (PLMs) has raised significant attention about how knowledge can be acquired, maintained, updated and used by language models. Despite the enormous amount of related studies, there still lacks a unified view of how knowledge circulates within language models throughout the learning, tuning, and application processes, which may prevent us from further understanding the connections between current progress or realizing existing limitations. In this survey, we revisit PLMs as knowledge-based systems by dividing the life circle of knowledge in PLMs into five critical periods, and investigating how knowledge circulates when it is built, maintained and used. To this end, we systematically review existing studies of each period of the knowledge life cycle, summarize the main challenges and current limitations, and discuss future directions.

Meta reinforcement learning (meta-RL) extracts knowledge from previous tasks and achieves fast adaptation to new tasks. Despite recent progress, efficient exploration in meta-RL remains a key challenge in sparse-reward tasks, as it requires quickly finding informative task-relevant experiences in both meta-training and adaptation. To address this challenge, we explicitly model an exploration policy learning problem for meta-RL, which is separated from exploitation policy learning, and introduce a novel empowerment-driven exploration objective, which aims to maximize information gain for task identification. We derive a corresponding intrinsic reward and develop a new off-policy meta-RL framework, which efficiently learns separate context-aware exploration and exploitation policies by sharing the knowledge of task inference. Experimental evaluation shows that our meta-RL method significantly outperforms state-of-the-art baselines on various sparse-reward MuJoCo locomotion tasks and more complex sparse-reward Meta-World tasks.

Many real-world applications require the prediction of long sequence time-series, such as electricity consumption planning. Long sequence time-series forecasting (LSTF) demands a high prediction capacity of the model, which is the ability to capture precise long-range dependency coupling between output and input efficiently. Recent studies have shown the potential of Transformer to increase the prediction capacity. However, there are several severe issues with Transformer that prevent it from being directly applicable to LSTF, such as quadratic time complexity, high memory usage, and inherent limitation of the encoder-decoder architecture. To address these issues, we design an efficient transformer-based model for LSTF, named Informer, with three distinctive characteristics: (i) a $ProbSparse$ Self-attention mechanism, which achieves $O(L \log L)$ in time complexity and memory usage, and has comparable performance on sequences' dependency alignment. (ii) the self-attention distilling highlights dominating attention by halving cascading layer input, and efficiently handles extreme long input sequences. (iii) the generative style decoder, while conceptually simple, predicts the long time-series sequences at one forward operation rather than a step-by-step way, which drastically improves the inference speed of long-sequence predictions. Extensive experiments on four large-scale datasets demonstrate that Informer significantly outperforms existing methods and provides a new solution to the LSTF problem.

This work addresses a novel and challenging problem of estimating the full 3D hand shape and pose from a single RGB image. Most current methods in 3D hand analysis from monocular RGB images only focus on estimating the 3D locations of hand keypoints, which cannot fully express the 3D shape of hand. In contrast, we propose a Graph Convolutional Neural Network (Graph CNN) based method to reconstruct a full 3D mesh of hand surface that contains richer information of both 3D hand shape and pose. To train networks with full supervision, we create a large-scale synthetic dataset containing both ground truth 3D meshes and 3D poses. When fine-tuning the networks on real-world datasets without 3D ground truth, we propose a weakly-supervised approach by leveraging the depth map as a weak supervision in training. Through extensive evaluations on our proposed new datasets and two public datasets, we show that our proposed method can produce accurate and reasonable 3D hand mesh, and can achieve superior 3D hand pose estimation accuracy when compared with state-of-the-art methods.

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