机器学习辅助建模的原子势能表面（PES）正在彻底改变分子模拟的领域。随着高质量电子结构数据的积累，可以在所有可用数据上鉴定的模型，并在下游任务上以较小的额外努力进行填充，这将使该领域进入新阶段。在这里，我们提出了DPA-1，这是一种具有新颖的注意机制的深层潜在模型，该模型非常有效地表示原子系统的构象和化学空间并学习PES。我们在许多系统上测试了DPA-1，并且与现有基准相比，观察到了卓越的性能。当在包含56个元素的大规模数据集上进行预估计时，DPA-1可以成功应用于各种下游任务，并有很大的提高样品效率。令人惊讶的是，对于不同的元素，学习的类型嵌入参数在潜在空间中形成$螺旋$，并具有自然对应的元素性表位，显示了预审预周化的DPA-1模型的有趣解释性。

Recent advances in neural radiance fields have enabled the high-fidelity 3D reconstruction of complex scenes for novel view synthesis. However, it remains underexplored how the appearance of such representations can be efficiently edited while maintaining photorealism. In this work, we present PaletteNeRF, a novel method for photorealistic appearance editing of neural radiance fields (NeRF) based on 3D color decomposition. Our method decomposes the appearance of each 3D point into a linear combination of palette-based bases (i.e., 3D segmentations defined by a group of NeRF-type functions) that are shared across the scene. While our palette-based bases are view-independent, we also predict a view-dependent function to capture the color residual (e.g., specular shading). During training, we jointly optimize the basis functions and the color palettes, and we also introduce novel regularizers to encourage the spatial coherence of the decomposition. Our method allows users to efficiently edit the appearance of the 3D scene by modifying the color palettes. We also extend our framework with compressed semantic features for semantic-aware appearance editing. We demonstrate that our technique is superior to baseline methods both quantitatively and qualitatively for appearance editing of complex real-world scenes.

Explaining the black-box predictions of NLP models naturally and accurately is an important open problem in natural language generation. These free-text explanations are expected to contain sufficient and carefully-selected evidence to form supportive arguments for predictions. Due to the superior generative capacity of large pretrained language models, recent work built on prompt engineering enables explanation generation without specific training. However, explanation generated through single-pass prompting often lacks sufficiency and conciseness. To address this problem, we develop an information bottleneck method EIB to produce refined explanations that are sufficient and concise. Our approach regenerates the free-text explanation by polishing the single-pass output from the pretrained language model but retaining the information that supports the contents being explained. Experiments on two out-of-domain tasks verify the effectiveness of EIB through automatic evaluation and thoroughly-conducted human evaluation.

Coverage path planning is a major application for mobile robots, which requires robots to move along a planned path to cover the entire map. For large-scale tasks, coverage path planning benefits greatly from multiple robots. In this paper, we describe Turn-minimizing Multirobot Spanning Tree Coverage Star(TMSTC*), an improved multirobot coverage path planning (mCPP) algorithm based on the MSTC*. Our algorithm partitions the map into minimum bricks as tree's branches and thereby transforms the problem into finding the maximum independent set of bipartite graph. We then connect bricks with greedy strategy to form a tree, aiming to reduce the number of turns of corresponding circumnavigating coverage path. Our experimental results show that our approach enables multiple robots to make fewer turns and thus complete terrain coverage tasks faster than other popular algorithms.

In the scope of "AI for Science", solving inverse problems is a longstanding challenge in materials and drug discovery, where the goal is to determine the hidden structures given a set of desirable properties. Deep generative models are recently proposed to solve inverse problems, but these currently use expensive forward operators and struggle in precisely localizing the exact solutions and fully exploring the parameter spaces without missing solutions. In this work, we propose a novel approach (called iPage) to accelerate the inverse learning process by leveraging probabilistic inference from deep invertible models and deterministic optimization via fast gradient descent. Given a target property, the learned invertible model provides a posterior over the parameter space; we identify these posterior samples as an intelligent prior initialization which enables us to narrow down the search space. We then perform gradient descent to calibrate the inverse solutions within a local region. Meanwhile, a space-filling sampling is imposed on the latent space to better explore and capture all possible solutions. We evaluate our approach on three benchmark tasks and two created datasets with real-world applications from quantum chemistry and additive manufacturing, and find our method achieves superior performance compared to several state-of-the-art baseline methods. The iPage code is available at https://github.com/jxzhangjhu/MatDesINNe.

Outcome prediction is crucial for head and neck cancer patients as it can provide prognostic information for early treatment planning. Radiomics methods have been widely used for outcome prediction from medical images. However, these methods are limited by their reliance on intractable manual segmentation of tumor regions. Recently, deep learning methods have been proposed to perform end-to-end outcome prediction so as to remove the reliance on manual segmentation. Unfortunately, without segmentation masks, these methods will take the whole image as input, such that makes them difficult to focus on tumor regions and potentially unable to fully leverage the prognostic information within the tumor regions. In this study, we propose a radiomics-enhanced deep multi-task framework for outcome prediction from PET/CT images, in the context of HEad and neCK TumOR segmentation and outcome prediction challenge (HECKTOR 2022). In our framework, our novelty is to incorporate radiomics as an enhancement to our recently proposed Deep Multi-task Survival model (DeepMTS). The DeepMTS jointly learns to predict the survival risk scores of patients and the segmentation masks of tumor regions. Radiomics features are extracted from the predicted tumor regions and combined with the predicted survival risk scores for final outcome prediction, through which the prognostic information in tumor regions can be further leveraged. Our method achieved a C-index of 0.681 on the testing set, placing the 2nd on the leaderboard with only 0.00068 lower in C-index than the 1st place.

In this work, we focus on the problem of safe policy transfer in reinforcement learning: we seek to leverage existing policies when learning a new task with specified constraints. This problem is important for safety-critical applications where interactions are costly and unconstrained policies can lead to undesirable or dangerous outcomes, e.g., with physical robots that interact with humans. We propose a Constrained Markov Decision Process (CMDP) formulation that simultaneously enables the transfer of policies and adherence to safety constraints. Our formulation cleanly separates task goals from safety considerations and permits the specification of a wide variety of constraints. Our approach relies on a novel extension of generalized policy improvement to constrained settings via a Lagrangian formulation. We devise a dual optimization algorithm that estimates the optimal dual variable of a target task, thus enabling safe transfer of policies derived from successor features learned on source tasks. Our experiments in simulated domains show that our approach is effective; it visits unsafe states less frequently and outperforms alternative state-of-the-art methods when taking safety constraints into account.

We present nBIIG, a neural Business Intelligence (BI) Insights Generation system. Given a table, our system applies various analyses to create corresponding RDF representations, and then uses a neural model to generate fluent textual insights out of these representations. The generated insights can be used by an analyst, via a human-in-the-loop paradigm, to enhance the task of creating compelling table reports. The underlying generative neural model is trained over large and carefully distilled data, curated from multiple BI domains. Thus, the system can generate faithful and fluent insights over open-domain tables, making it practical and useful.

In this paper, we present Pangu-Weather, a deep learning based system for fast and accurate global weather forecast. For this purpose, we establish a data-driven environment by downloading $43$ years of hourly global weather data from the 5th generation of ECMWF reanalysis (ERA5) data and train a few deep neural networks with about $256$ million parameters in total. The spatial resolution of forecast is $0.25^\circ\times0.25^\circ$, comparable to the ECMWF Integrated Forecast Systems (IFS). More importantly, for the first time, an AI-based method outperforms state-of-the-art numerical weather prediction (NWP) methods in terms of accuracy (latitude-weighted RMSE and ACC) of all factors (e.g., geopotential, specific humidity, wind speed, temperature, etc.) and in all time ranges (from one hour to one week). There are two key strategies to improve the prediction accuracy: (i) designing a 3D Earth Specific Transformer (3DEST) architecture that formulates the height (pressure level) information into cubic data, and (ii) applying a hierarchical temporal aggregation algorithm to alleviate cumulative forecast errors. In deterministic forecast, Pangu-Weather shows great advantages for short to medium-range forecast (i.e., forecast time ranges from one hour to one week). Pangu-Weather supports a wide range of downstream forecast scenarios, including extreme weather forecast (e.g., tropical cyclone tracking) and large-member ensemble forecast in real-time. Pangu-Weather not only ends the debate on whether AI-based methods can surpass conventional NWP methods, but also reveals novel directions for improving deep learning weather forecast systems.

数据有效的图像分类是一项具有挑战性的任务，旨在使用小型培训数据来解决图像分类。基于神经网络的深度学习方法对于图像分类很有效，但是它们通常需要大规模的培训数据，并且具有重大局限性，例如需要专业知识来设计网络架构和具有差的可解释性。进化深度学习是一个最近的热门话题，将进化计算与深度学习结合在一起。但是，大多数进化的深度学习方法都集中在神经网络的架构上，这些方法仍然遭受诸如不良解释性之类的局限性。为了解决这个问题，本文提出了一种新的基于基因编程的进化深度学习方法，以进行数据有效的图像分类。新方法可以使用来自图像和分类域的许多重要运算符自动发展可变长度模型。它可以从颜色或灰度图像中学习不同类型的图像特征，并构建有效而多样的合奏以进行图像分类。灵活的多层表示可以使新方法自动构建浅层或深模型/树以进行不同的任务，并通过多个内部节点对输入数据进行有效的转换。新方法用于解决具有不同训练集大小的五个图像分类任务。结果表明，在大多数情况下，它比深度学习方法的图像分类更好。深入的分析表明，新方法具有良好的收敛性，并演变具有高解释性，不同长度/尺寸/形状以及良好可传递性的模型。