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Retrosynthesis analysis is pivotal yet challenging in drug discovery and organic chemistry. Despite the proliferation of computational tools over the past decade, AI-based systems often fall short in generalizing across diverse reaction types and exploring alternative synthetic pathways. This paper presents BatGPT-Chem, a large language model with 15 billion parameters, tailored for enhanced retrosynthesis prediction. Integrating chemical tasks via a unified framework of natural language and SMILES notation, this approach synthesizes extensive instructional data from an expansive chemical database. Employing both autoregressive and bidirectional training techniques across over one hundred million instances, BatGPT-Chem captures a broad spectrum of chemical knowledge, enabling precise prediction of reaction conditions and exhibiting strong zero-shot capabilities. Superior to existing AI methods, our model demonstrates significant advancements in generating effective strategies for complex molecules, as validated by stringent benchmark tests. BatGPT-Chem not only boosts the efficiency and creativity of retrosynthetic analysis but also establishes a new standard for computational tools in synthetic design. This development empowers chemists to adeptly address the synthesis of novel compounds, potentially expediting the innovation cycle in drug manufacturing and materials science. We release our trial platform at \url{https://www.batgpt.net/dapp/chem}.

Histopathological image classification constitutes a pivotal task in computer-aided diagnostics. The precise identification and categorization of histopathological images are of paramount significance for early disease detection and treatment. In the diagnostic process of pathologists, a multi-tiered approach is typically employed to assess abnormalities in cell regions at different magnifications. However, feature extraction is often performed at a single granularity, overlooking the multi-granular characteristics of cells. To address this issue, we propose the Fuzzy-guided Multi-granularity Deep Neural Network (FMDNN). Inspired by the multi-granular diagnostic approach of pathologists, we perform feature extraction on cell structures at coarse, medium, and fine granularity, enabling the model to fully harness the information in histopathological images. We incorporate the theory of fuzzy logic to address the challenge of redundant key information arising during multi-granular feature extraction. Cell features are described from different perspectives using multiple fuzzy membership functions, which are fused to create universal fuzzy features. A fuzzy-guided cross-attention module guides universal fuzzy features toward multi-granular features. We propagate these features through an encoder to all patch tokens, aiming to achieve enhanced classification accuracy and robustness. In experiments on multiple public datasets, our model exhibits a significant improvement in accuracy over commonly used classification methods for histopathological image classification and shows commendable interpretability., Comment: This paper has been accepted by IEEE Transactions on Fuzzy Systems for publication. Permission from IEEE must be obtained for all other uses, in any current or future media. The final version is available at [doi: 10.1109/TFUZZ.2024.3410929]

We study the multiple-photon bundle emission in the $n$-photon Jaynes-Cummings model composed of a two-level system coupled to a single-mode optical field via the $n$-photon exciting process. Here, the two-level system is strongly driven by a near-resonant monochromatic field, and hence the system can work in the Mollow regime, in which a super-Rabi oscillation between the zero-photon state and the $n$-photon state can take place under proper resonant conditions. We calculate the photon number populations and the standard equal-time high-order correlation functions, and find that the multiple-photon bundle emission can occur in this system. The multiple-photon bundle emission is also confirmed by investigating the quantum trajectories of the state populations and both the standard and generalized time-delay second-order correlation functions for multiple-photon bundle. Our work paves the way towards the study of multiple-photon quantum coherent devices, with potential application in quantum information sciences and technologies., Comment: 10 pages, 6 figures

Aspect-based sentiment analysis (ABSA) task consists of three typical subtasks: aspect term extraction, opinion term extraction, and sentiment polarity classification. These three subtasks are usually performed jointly to save resources and reduce the error propagation in the pipeline. However, most of the existing joint models only focus on the benefits of encoder sharing between subtasks but ignore the difference. Therefore, we propose a joint ABSA model, which not only enjoys the benefits of encoder sharing but also focuses on the difference to improve the effectiveness of the model. In detail, we introduce a dual-encoder design, in which a pair encoder especially focuses on candidate aspect-opinion pair classification, and the original encoder keeps attention on sequence labeling. Empirical results show that our proposed model shows robustness and significantly outperforms the previous state-of-the-art on four benchmark datasets., Comment: EMNLP2021 camera-ready

Heterogeneous teams of robots, leveraging a balance between autonomy and human interaction, bring powerful capabilities to the problem of exploring dangerous, unstructured subterranean environments. Here we describe the solution developed by Team CSIRO Data61, consisting of CSIRO, Emesent and Georgia Tech, during the DARPA Subterranean Challenge. These presented systems were fielded in the Tunnel Circuit in August 2019, the Urban Circuit in February 2020, and in our own Cave event, conducted in September 2020. A unique capability of the fielded team is the homogeneous sensing of the platforms utilised, which is leveraged to obtain a decentralised multi-agent SLAM solution on each platform (both ground agents and UAVs) using peer-to-peer communications. This enabled a shift in focus from constructing a pervasive communications network to relying on multi-agent autonomy, motivated by experiences in early circuit events. These experiences also showed the surprising capability of rugged tracked platforms for challenging terrain, which in turn led to the heterogeneous team structure based on a BIA5 OzBot Titan ground robot and an Emesent Hovermap UAV, supplemented by smaller tracked or legged ground robots. The ground agents use a common CatPack perception module, which allowed reuse of the perception and autonomy stack across all ground agents with minimal adaptation.

We present a learning-based planner that aims to robustly drive a vehicle by mimicking human drivers' driving behavior. We leverage a mid-to-mid approach that allows us to manipulate the input to our imitation learning network freely. With that in mind, we propose a novel feedback synthesizer for data augmentation. It allows our agent to gain more driving experience in various previously unseen environments that are likely to encounter, thus improving overall performance. This is in contrast to prior works that rely purely on random synthesizers. Furthermore, rather than completely commit to imitating, we introduce task losses that penalize undesirable behaviors, such as collision, off-road, and so on. Unlike prior works, this is done by introducing a differentiable vehicle rasterizer that directly converts the waypoints output by the network into images. This effectively avoids the usage of heavyweight ConvLSTM networks, therefore, yields a faster model inference time. About the network architecture, we exploit an attention mechanism that allows the network to reason critical objects in the scene and produce better interpretable attention heatmaps. To further enhance the safety and robustness of the network, we add an optional optimization-based post-processing planner improving the driving comfort. We comprehensively validate our method's effectiveness in different scenarios that are specifically created for evaluating self-driving vehicles. Results demonstrate that our learning-based planner achieves high intelligence and can handle complex situations. Detailed ablation and visualization analysis are included to further demonstrate each of our proposed modules' effectiveness in our method., Comment: 8 pages, 10 figures, Accepted by IROS 2021

This paper presents the design of a tune-free (human-out-of-the-loop parameter tuning) control framework, aiming at accelerating large scale autonomous driving system deployed on various vehicles and driving environments. The framework consists of three machine-learning-based procedures, which jointly automate the control parameter tuning for autonomous driving, including: a learning-based dynamic modeling procedure, to enable the control-in-the-loop simulation with highly accurate vehicle dynamics for parameter tuning; a learning-based open-loop mapping procedure, to solve the feedforward control parameters tuning; and more significantly, a Bayesian-optimization-based closed-loop parameter tuning procedure, to automatically tune feedback control (PID, LQR, MRAC, MPC, etc.) parameters in simulation environment. The paper shows an improvement in control performance with a significant increase in parameter tuning efficiency, in both simulation and road tests. This framework has been validated on different vehicles in US and China., Comment: 8 pages, 12 figures

An accurate vehicle dynamic model is the key to bridge the gap between simulation and real road test in autonomous driving. In this paper, we present a Dynamic model-Residual correction model Framework (DRF) for vehicle dynamic modeling. On top of any existing open-loop dynamic model, this framework builds a Residual Correction Model (RCM) by integrating deep Neural Networks (NN) with Sparse Variational Gaussian Process (SVGP) model. RCM takes a sequence of vehicle control commands and dynamic status for a certain time duration as modeling inputs, extracts underlying context from this sequence with deep encoder networks, and predicts open-loop dynamic model prediction errors. Five vehicle dynamic models are derived from DRF via encoder variation. Our contribution is consolidated by experiments on evaluation of absolute trajectory error and similarity between DRF outputs and the ground truth. Compared to classic rule-based and learning-based vehicle dynamic models, DRF accomplishes as high as 74.12% to 85.02% of absolute trajectory error drop among all DRF variations.

Polynitrogen molecules represent the ultimate high energy-density materials as they have a huge potential chemical energy originating from their high enthalpy. However, synthesis and storage of such compounds remain a big challenge because of difficulties to find energy efficient synthetic routes and stabilization mechanisms. Compounds of metals with nitrogen represent promising candidates for realization of energetic polynitrogen compounds, which are also environmentally benign. Here we report the synthesis of polynitrogen planar N6 hexazine rings, stabilized in K2N6 compound, which was formed from K azide upon laser heating in a diamond anvil cell at high pressures in excess of 45 GPa and remains metastable down to 20 GPa. Synchrotron X-ray diffraction and Raman spectroscopy are used to identify this material, also exhibiting metallic luster, being all consistent with theoretically predicted structural, vibrational and electronic properties. The documented here N6 hexazine rings represent new highly energetic polynitrogens, which have a potential for future recovery and utilization., Comment: 38 pages, 11 Figures

This paper presents an optimization-based collision avoidance trajectory generation method for autonomous driving in free-space environments, with enhanced robustness, driving comfort and efficiency. Starting from the hybrid optimization-based framework, we introduces two warm start methods, temporal and dual variable warm starts, to improve the efficiency. We also reformulate the problem to improve the robustness and efficiency. We name this new algorithm TDR-OBCA. With these changes, compared with original hybrid optimization we achieve a 96.67% failure rate decrease with respect to initial conditions, 13.53% increase in driving comforts and 3.33% to 44.82% increase in planner efficiency as obstacles number scales. We validate our results in hundreds of simulation scenarios and hundreds of hours of public road tests in both U.S. and China. Our source code is available at https://github.com/ApolloAuto/apollo.

This paper presents a free space trajectory optimization algorithm of autonomous driving vehicle, which decouples the collision-free trajectory planning problem into a Dual-Loop Iterative Anchoring Path Smoothing (DL-IAPS) and a Piece-wise Jerk Speed Optimization (PJSO). The work leads to remarkable driving performance improvements including more precise collision avoidance, higher control feasibility and better driving comfort, as those are often hard to realize in other existing path/speed decoupled trajectory optimization methods. Our algorithm's efficiency, robustness and adaptiveness to complex driving scenarios have been validated by both simulations and real on-road tests., Comment: 8 pages, 11 figures

Standard neural machine translation (NMT) is on the assumption of document-level context independent. Most existing document-level NMT methods are satisfied with a smattering sense of brief document-level information, while this work focuses on exploiting detailed document-level context in terms of multiple forms of document embeddings, which is capable of sufficiently modeling deeper and richer document-level context. The proposed document-aware NMT is implemented to enhance the Transformer baseline by introducing both global and local document-level clues on the source end. Experiments show that the proposed method significantly improves the translation performance over strong baselines and other related studies., Comment: arXiv admin note: substantial text overlap with arXiv:1910.14528

We report a new hydrogen clathrate hydrate synthesized at 1.2 GPa and 298 K documented by single-crystal X-ray diffraction, Raman spectroscopy, and first-principles calculations. The oxygen sublattice of the new clathrate hydrate matches that of ice II, while hydrogen molecules are in the ring cavities, which results in the trigonal R3c or R-3c space group (proton ordered or disordered, respectively) and the composition of (H2O)6H2. Raman spectroscopy and theoretical calculations reveal a hydrogen disordered nature of the new phase C1', distinct from the well-known ordered C1 clathrate, to which this new structure transforms upon compression and/or cooling. This new clathrate phase can be viewed as a realization of a disordered ice II, unobserved before, in contrast to all other ordered ice structures., Comment: 9 pages, 4 figures, 1 table; Supplementary materials: Materials and Methods, Supplementary Figures S1-S8, Tables S1-S3, and Bibliography with 18 References