Chao Zhang

Differentiable rendering techniques like Gaussian Splatting and Neural Radiance Fields have become powerful tools for generating high-fidelity models of 3D objects and scenes. Their ability to produce both physically plausible and differentiable models of scenes are key ingredient needed to produce physically plausible adversarial attacks on DNNs. However, the adversarial machine learning community has yet to fully explore these capabilities, partly due to differing attack goals (e.g., misclassification, misdetection) and a wide range of possible scene manipulations used to achieve them (e.g., alter texture, mesh). This survey contributes a framework that unifies diverse goals and tasks, facilitating easy comparison of existing work, identifying research gaps, and highlighting future directions—ranging from expanding attack goals and tasks to account for new modalities, state-of-the-art models, tools, and pipelines, to underscoring the importance of studying real-world threats in complex scenes.

Despite recent advances in large language models (LLMs) for materials science, there is a lack of benchmarks for evaluating their domain-specific knowledge and complex reasoning abilities. To bridge this gap, we introduce MSQA, a comprehensive evaluation benchmark of 1,757 graduate-level materials science questions in two formats: detailed explanatory responses and binary True/False assessments. MSQA distinctively challenges LLMs by requiring both precise factual knowledge and multi-step reasoning across seven materials science sub-fields, such as structure-property relationships, synthesis processes, and computational modeling. Through experiments with 10 state-of-the-art LLMs, we identify significant gaps in current LLM performance. While API-based proprietary LLMs achieve up to 84.5% accuracy, open-source (OSS) LLMs peak around 60.5%, and domain-specific LLMs often underperform significantly due to overfitting and distributional shifts. MSQA represents the first benchmark to jointly evaluate the factual and reasoning capabilities of LLMs crucial for LLMs in advanced materials science.

Due to the scarcity of agent-oriented pre-training data, LLM-based autonomous agents typically rely on complex prompting or extensive fine-tuning, which often fails to introduce new capabilities while preserving strong generalizability. We introduce Hephaestus-Forge, the first large-scale pre-training corpus designed to enhance the fundamental capabilities of LLM agents in API function calling, intrinsic reasoning and planning, and adapting to environmental feedback. Hephaestus-Forge comprises 103B agent-specific data encompassing 76,537 APIs, including both tool documentation to introduce knowledge of API functions and function calling trajectories to strengthen intrinsic reasoning. To explore effective training protocols, we investigate scaling laws to identify the optimal recipe in data mixing ratios. By continual pre-training on Hephaestus-Forge, Hephaestus outperforms small- to medium-scale open-source LLMs and rivals commercial LLMs on three agent benchmarks, demonstrating the effectiveness of our pre-training corpus in enhancing fundamental agentic capabilities and generalization of LLMs to new tasks or environments.

Yuchen Zhuang, Jingfeng Yang, Haoming Jiang, Xin Liu, Kewei Cheng, Sanket Lokegaonkar, Yifan Gao, Qing Ping, Tianyi Liu, Binxuan Huang, Zheng Li, Zhengyang Wang, Pei Chen, Ruijie Wang, Rongzhi Zhang, Nasser Zalmout, Priyanka Nigam, Bing Yin, Chao Zhang. Proceedings of the 2025 Conference of the Nations of the Americas Chapter of the Association for Computational Linguistics: Human Language Technologies (Volume 1: Long Papers). 2025.

Large Language Models (LLMs) have shown remarkable proficiency in language understanding and have been successfully applied to a variety of real-world tasks through task-specific fine-tuning or prompt engineering. Despite these advancements, it remains an open question whether LLMs are fundamentally capable of reasoning and planning, or if they primarily rely on recalling and synthesizing information from their training data. In our research, we introduce a novel task -- Minesweeper -- specifically designed in a format unfamiliar to LLMs and absent from their training datasets. This task challenges LLMs to identify the locations of mines based on numerical clues provided by adjacent opened cells. Successfully completing this task requires an understanding of each cell's state, discerning spatial relationships between the clues and mines, and strategizing actions based on logical deductions drawn from the arrangement of the cells. Our experiments, including trials with the advanced GPT-4 model, indicate that while LLMs possess the foundational abilities required for this task, they struggle to integrate these into a coherent, multi-step logical reasoning process needed to solve Minesweeper. These findings highlight the need for further research to understand the nature of reasoning capabilities in LLMs under similar circumstances, and to explore pathways towards more sophisticated AI reasoning and planning models.

Large molecular representation models pre-trained on massive unlabeled data have shown great success in predicting molecular properties. However, these models may tend to overfit the fine-tuning data, resulting in over-confident predictions on test data that fall outside of the training distribution. To address this issue, uncertainty quantification (UQ) methods can be used to improve the models' calibration of predictions. Although many UQ approaches exist, not all of them lead to improved performance. While some studies have included UQ to improve molecular pre-trained models, the process of selecting suitable backbone and UQ methods for reliable molecular uncertainty estimation remains underexplored. To address this gap, we present MUBen, which evaluates different UQ methods for state-of-the-art backbone molecular representation models to investigate their capabilities. By fine-tuning various backbones using different molecular descriptors as inputs with UQ methods from different categories, we assess the influence of architectural decisions and training strategies. Our study offers insights for selecting UQ for backbone models, which can facilitate research on uncertainty-critical applications in fields such as materials science and drug discovery.

Recent advances in large language models (LLMs) have demonstrated potential for LLM agents. To facilitate the training for these agents with both linguistic feedback and non-linguistic reward signals, we introduce Learning through Communication (LTC). We design a universal buffer to store all the feedback, and an iterative pipeline to enable an LLM agent to explore and update its policy in an given environment. To optimize agent interactions for task-specific learning with our universal buffer and pipeline, we introduce diverse communication patterns tailored for both single-agent and multi-agent environments. We evaluate the efficacy of our LTC approach on four diverse datasets: ALFWorld (single-agent), HotpotQA (multi-agent collaboration), Chameleon (multi-agent competition), and GSM8k (multi-agent teacher-student). On these data sets, LTC outperforms the supervised instruction fine-tuning baselines by 3.6% to 12%. These results highlight the versatility and efficiency of LTC in facilitating online adaptation for LLM agents.

Despite the recent progress in deep neural networks (DNNs), it remains challenging to explain the predictions made by DNNs. Existing explanation methods for DNNs mainly focus on post-hoc explanations where another explanatory model is employed to provide explanations. The fact that post-hoc methods can fail to reveal the actual original reasoning process of DNNs raises the need to build DNNs with built-in interpretability. Motivated by this, many self-explaining neural networks have been proposed to generate not only accurate predictions but also clear and intuitive insights into why a particular decision was made. However, existing self-explaining networks are limited in providing distribution-free uncertainty quantification for the two simultaneously generated prediction outcomes (i.e., a sample's final prediction and its corresponding explanations for interpreting that prediction). Importantly, they also fail to establish a connection between the confidence values assigned to the generated explanations in the interpretation layer and those allocated to the final predictions in the ultimate prediction layer. To tackle the aforementioned challenges, in this paper, we design a novel uncertainty modeling framework for self-explaining networks, which not only demonstrates strong distribution-free uncertainty modeling performance for the generated explanations in the interpretation layer but also excels in producing efficient and effective prediction sets for the final predictions based on the informative high-level basis explanations. We perform the theoretical analysis for the proposed framework. Extensive experimental evaluation demonstrates the effectiveness of the proposed uncertainty framework.

Hierarchical text classification (HTC) is a complex subtask under multi-label text classification, characterized by a hierarchical label taxonomy and data imbalance. The best-performing models aim to learn a static representation by combining document and hierarchical label information. However, the relevance of document sections can vary based on the hierarchy level, necessitating a dynamic document representation. To address this, we propose HiGen, a text-generation-based framework utilizing language models to encode dynamic text representations. We introduce a level-guided loss function to capture the relationship between text and label name semantics. Our approach incorporates a task-specific pretraining strategy, adapting the language model to in-domain knowledge and significantly enhancing performance for classes with limited examples. Furthermore, we present a new and valuable dataset called ENZYME, designed for HTC, which comprises articles from PubMed with the goal of predicting Enzyme Commission (EC) numbers. Through extensive experiments on the ENZYME dataset and the widely recognized WOS and NYT datasets, our methodology demonstrates superior performance, surpassing existing approaches while efficiently handling data and mitigating class imbalance. The data and code will be released publicly.