3D synthetic-to-real unsupervised domain adaptive segmentation is crucial to annotating new domains. Self-training is a competitive approach for this task, but its performance is limited by different sensor sampling patterns (i.e., variations in point density) and incomplete training strategies. In this work, we propose a density-guided translator (DGT), which translates point density between domains, and integrates it into a two-stage self-training pipeline named DGT-ST. First, in contrast to existing works that simultaneously conduct data generation and feature/output alignment within unstable adversarial training, we employ the non-learnable DGT to bridge the domain gap at the input level. Second, to provide a well-initialized model for self-training, we propose a category-level adversarial network in stage one that utilizes the prototype to prevent negative transfer. Finally, by leveraging the designs above, a domain-mixed self-training method with source-aware consistency loss is proposed in stage two to narrow the domain gap further. Experiments on two synthetic-to-real segmentation tasks (SynLiDAR $\rightarrow$ semanticKITTI and SynLiDAR $\rightarrow$ semanticPOSS) demonstrate that DGT-ST outperforms state-of-the-art methods, achieving 9.4$\%$ and 4.3$\%$ mIoU improvements, respectively. Code is available at \url{https://github.com/yuan-zm/DGT-ST}.

Large language models (LLMs), in conjunction with various reasoning reinforcement methodologies, have demonstrated remarkable capabilities comparable to humans in fields such as mathematics, law, coding, common sense, and world knowledge. In this paper, we delve into the reasoning abilities of LLMs within complex human systems. We propose a novel reasoning framework, termed ``Mosaic Expert Observation Wall'' (MEOW) exploiting generative-agents-based simulation technique. In the MEOW framework, simulated data are utilized to train an expert model concentrating ``experience'' about a specific task in each independent time of simulation. It is the accumulated ``experience'' through the simulation that makes for an expert on a task in a complex human system. We conduct the experiments within a communication game that mirrors real-world security scenarios. The results indicate that our proposed methodology can cooperate with existing methodologies to enhance the reasoning abilities of LLMs in complex human systems.

Command and control (C2) channels are an essential component of many types of cyber attacks, as they enable attackers to remotely control their malware-infected machines and execute harmful actions, such as propagating malicious code across networks, exfiltrating confidential data, or initiating distributed denial of service (DDoS) attacks. Identifying these C2 channels is therefore crucial in helping to mitigate and prevent cyber attacks. However, identifying C2 channels typically involves a manual process, requiring deep knowledge and expertise in cyber operations. In this paper, we propose a reinforcement learning (RL) based approach to automatically emulate C2 attack campaigns using both the normal (public) and the Tor networks. In addition, payload size and network firewalls are configured to simulate real-world attack scenarios. Results on a typical network configuration show that the RL agent can automatically discover resilient C2 attack paths utilizing both Tor-based and conventional communication channels, while also bypassing network firewalls.

Artificial Intelligence (AI) shows promising applications for the perception and planning tasks in autonomous driving (AD) due to its superior performance compared to conventional methods. However, inscrutable AI systems exacerbate the existing challenge of safety assurance of AD. One way to mitigate this challenge is to utilize explainable AI (XAI) techniques. To this end, we present the first comprehensive systematic literature review of explainable methods for safe and trustworthy AD. We begin by analyzing the requirements for AI in the context of AD, focusing on three key aspects: data, model, and agency. We find that XAI is fundamental to meeting these requirements. Based on this, we explain the sources of explanations in AI and describe a taxonomy of XAI. We then identify five key contributions of XAI for safe and trustworthy AI in AD, which are interpretable design, interpretable surrogate models, interpretable monitoring, auxiliary explanations, and interpretable validation. Finally, we propose a modular framework called SafeX to integrate these contributions, enabling explanation delivery to users while simultaneously ensuring the safety of AI models.

Simulation technologies have been widely utilized in many scientific research fields such as weather forecasting, fluid mechanics and biological populations. It is the best tool to handle problems in complex systems, where closed-form expressions are unavailable and the target distribution in the representation space is too complex to be fully represented by a deep learning (DL) model. We believe that the development of simulation technologies is consistent with scientific paradigms. This paper induces the evolution of scientific paradigms from the perspective of data, algorithms, and computational power. Building upon this perspective, we divide simulation technologies into three stages aligning with the emergence of new paradigms, and find that advanced simulation technologies are typical instances of paradigms integration. Moreover, we propose the concept of behavioral simulation (BS), specifically sophisticated behavioral simulation (SBS), representing a higher degree of paradigms integration based on foundation models to simulate complex social systems involving sophisticated human strategies and behaviors. BS and further SBS are designed to tackle challenges concerning the complex human system that surpasses the capacity of traditional agent-based modeling simulation (ABMS), which can be regarded as a possible next paradigm for science. Through this work, we look forward to more powerful BS and SBS applications in scientific research branches within social science.

Command and control (C2) paths for issuing commands to malware are sometimes the only indicators of its existence within networks. Identifying potential C2 channels is often a manually driven process that involves a deep understanding of cyber tradecraft. Efforts to improve discovery of these channels through using a reinforcement learning (RL) based approach that learns to automatically carry out C2 attack campaigns on large networks, where multiple defense layers are in place serves to drive efficiency for network operators. In this paper, we model C2 traffic flow as a three-stage process and formulate it as a Markov decision process (MDP) with the objective to maximize the number of valuable hosts whose data is exfiltrated. The approach also specifically models payload and defense mechanisms such as firewalls which is a novel contribution. The attack paths learned by the RL agent can in turn help the blue team identify high-priority vulnerabilities and develop improved defense strategies. The method is evaluated on a large network with more than a thousand hosts and the results demonstrate that the agent can effectively learn attack paths while avoiding firewalls.

Powder X-ray diffraction (PXRD) is a crucial means for crystal structure determination. Such determination often involves external database matching to find a structural analogue and Rietveld refinement to obtain finer structure. However, databases may be incomplete and Rietveld refinement often requires intensive trial-and-error efforts from trained experimentalists, which remains ineffective in practice. To settle these issues, we propose XtalNet, the first end-to-end deep learning-based framework capable of ab initio generation of crystal structures that accurately match given PXRD patterns. The model employs contrastive learning and Diffusion-based conditional generation to enable the simultaneous execution of two tasks: crystal structure retrieval based on PXRD patterns and conditional structure generations. To validate the effectiveness of XtalNet, we curate a much more challenging and practical dataset hMOF-100, XtalNet performs well on this dataset, reaching 96.3\% top-10 hit ratio on the database retrieval task and 95.0\% top-10 match rate on the ranked structure generation task.

Rationalization empowers deep learning models with self-explaining capabilities through a cooperative game, where a generator selects a semantically consistent subset of the input as a rationale, and a subsequent predictor makes predictions based on the selected rationale. In this paper, we discover that rationalization is prone to a problem named \emph{rationale shift}, which arises from the algorithmic bias of the cooperative game. Rationale shift refers to a situation where the semantics of the selected rationale may deviate from the original input, but the predictor still produces accurate predictions based on the deviation, resulting in a compromised generator with misleading feedback. To address this issue, we first demonstrate the importance of the alignment between the rationale and the full input through both empirical observations and theoretical analysis. Subsequently, we introduce a novel approach called DAR (\textbf{D}iscriminatively \textbf{A}ligned \textbf{R}ationalization), which utilizes an auxiliary module pretrained on the full input to discriminatively align the selected rationale and the original input. We theoretically illustrate how DAR accomplishes the desired alignment, thereby overcoming the rationale shift problem. The experiments on two widely used real-world benchmarks show that the proposed method significantly improves the explanation quality (measured by the overlap between the model-selected explanation and the human-annotated rationale) as compared to state-of-the-art techniques. Additionally, results on two synthetic settings further validate the effectiveness of DAR in addressing the rationale shift problem.

Multi-agent systems are characterized by environmental uncertainty, varying policies of agents, and partial observability, which result in significant risks. In the context of Multi-Agent Reinforcement Learning (MARL), learning coordinated and decentralized policies that are sensitive to risk is challenging. To formulate the coordination requirements in risk-sensitive MARL, we introduce the Risk-sensitive Individual-Global-Max (RIGM) principle as a generalization of the Individual-Global-Max (IGM) and Distributional IGM (DIGM) principles. This principle requires that the collection of risk-sensitive action selections of each agent should be equivalent to the risk-sensitive action selection of the central policy. Current MARL value factorization methods do not satisfy the RIGM principle for common risk metrics such as the Value at Risk (VaR) metric or distorted risk measurements. Therefore, we propose RiskQ to address this limitation, which models the joint return distribution by modeling quantiles of it as weighted quantile mixtures of per-agent return distribution utilities. RiskQ satisfies the RIGM principle for the VaR and distorted risk metrics. We show that RiskQ can obtain promising performance through extensive experiments.

Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program package designed to leverage the power of ML to enhance typical computational chemistry simulations and to create complex workflows. This open-source package provides plenty of choice to the users who can run simulations with the command line options, input files, or with scripts using MLatom as a Python package, both on their computers and on the online XACS cloud computing at XACScloud.com. Computational chemists can calculate energies and thermochemical properties, optimize geometries, run molecular and quantum dynamics, and simulate (ro)vibrational, one-photon UV/vis absorption, and two-photon absorption spectra with ML, quantum mechanical, and combined models. The users can choose from an extensive library of methods containing pre-trained ML models and quantum mechanical approximations such as AIQM1 approaching coupled-cluster accuracy. The developers can build their own models using various ML algorithms. The great flexibility of MLatom is largely due to the extensive use of the interfaces to many state-of-the-art software packages and libraries.