Chengchun Liu

Zhiyuan Yan, Jiangming Wang, Peng Jin et al. · tencent-ai

AI-generated images (AIGIs), such as natural or face images, have become increasingly important yet challenging. In this paper, we start from a new perspective to excavate the reason behind the failure generalization in AIGI detection, named the \textit{asymmetry phenomenon}, where a naively trained detector tends to favor overfitting to the limited and monotonous fake patterns, causing the feature space to become highly constrained and low-ranked, which is proved seriously limiting the expressivity and generalization. One potential remedy is incorporating the pre-trained knowledge within the vision foundation models (higher-ranked) to expand the feature space, alleviating the model's overfitting to fake. To this end, we employ Singular Value Decomposition (SVD) to decompose the original feature space into \textit{two orthogonal subspaces}. By freezing the principal components and adapting only the remained components, we preserve the pre-trained knowledge while learning fake patterns. Compared to existing full-parameters and LoRA-based tuning methods, we explicitly ensure orthogonality, enabling the higher rank of the whole feature space, effectively minimizing overfitting and enhancing generalization. We finally identify a crucial insight: our method implicitly learns \textit{a vital prior that fakes are actually derived from the real}, indicating a hierarchical relationship rather than independence. Modeling this prior, we believe, is essential for achieving superior generalization. Our codes are publicly available at \href{https://github.com/YZY-stack/Effort-AIGI-Detection}{GitHub}.

Chengchun Liu, Yuntian Chen, Fanyang Mo

Organic chemistry is undergoing a major paradigm shift, moving from a labor-intensive approach to a new era dominated by automation and artificial intelligence (AI). This transformative shift is being driven by technological advances, the ever-increasing demand for greater research efficiency and accuracy, and the burgeoning growth of interdisciplinary research. AI models, supported by computational power and algorithms, are drastically reshaping synthetic planning and introducing groundbreaking ways to tackle complex molecular synthesis. In addition, autonomous robotic systems are rapidly accelerating the pace of discovery by performing tedious tasks with unprecedented speed and precision. This article examines the multiple opportunities and challenges presented by this paradigm shift and explores its far-reaching implications. It provides valuable insights into the future trajectory of organic chemistry research, which is increasingly defined by the synergistic interaction of automation and AI.

Chengchun Liu, Wendi Cai, Boxuan Zhao et al.

Accurate molecular geometries are a prerequisite for reliable quantum-chemical predictions, yet density functional theory (DFT) optimization remains a major bottleneck for high-throughput molecular screening. Here we present GeoOpt-Net, a multi-branch SE(3)-equivariant geometry refinement network that predicts DFT-quality structures at the B3LYP/TZVP level of theory in a single forward pass starting from inexpensive initial conformers generated at a low-cost force-field level. GeoOpt-Net is trained using a two-stage strategy in which a broadly pretrained geometric representation is subsequently fine-tuned to approach B3LYP/TZVP-level accuracy, with theory- and basis-set-aware calibration enabled by a fidelity-aware feature modulation (FAFM) mechanism. Benchmarking against representative approaches spanning classical conformer generation (RDKit), semiempirical quantum methods (xTB), data-driven geometry refinement pipelines (Auto3D), and machine-learning interatomic potentials (UMA) on external drug-like molecules demonstrates that GeoOpt-Net achieves sub-milli-Å all-atom RMSD with near-zero B3LYP/TZVP single-point energy deviations, indicating DFT-ready geometries that closely reproduce both structural and energetic references. Beyond geometric metrics, GeoOpt-Net generates initial guesses intrinsically compatible with DFT convergence criteria, yielding nonzero ``All-YES'' convergence rates (65.0\% under loose and 33.4\% under default thresholds), and substantially reducing re-optimization steps and wall-clock time. GeoOpt-Net further exhibits smooth and predictable energy scaling with molecular complexity while preserving key electronic observables such as dipole moments. Collectively, these results establish GeoOpt-Net as a scalable, physically consistent geometry refinement framework that enables efficient acceleration of DFT-based quantum-chemical workflows.

Zixiao Huang, Wen Zeng, Tianyu Fu et al.

LLM-based search agents achieve strong performance but suffer from severe latency, as each step requires serialized LLM reasoning followed by action of tool execution. We revisit this bottleneck through the lens of speculation. While traditional predict-verify speculation paradigm can break serial execution, its benefit remains limited, as it retains the full original workload and adds extra inference overhead. We observe that early agent steps often involve simple evidence-gathering, where correct actions can often be predicted without full reasoning. Building on these observations, we present SPAgent, an algorithm-system co-design framework that expands the role of speculation in search agents to reduce latency. Algorithmically, SPAgent introduces a two-phase adaptive speculation mechanism that selectively omits verification when safe. System-wise, a two-level scheduler regulates speculative requests based on engine load to ensure speculation remains beneficial. We implement SPAgent in real-world systems. Across extensive experimental settings, SPAgent achieves up to $1.65\times$ end-to-end speedup while maintaining same or even achieving higher accuracy, enabling practical deployment of multi-step search agents.

Chengchun Liu, Fanyang Mo

Infrared (IR) spectroscopy is a pivotal technique in chemical research for elucidating molecular structures and dynamics through vibrational and rotational transitions. However, the intricate molecular fingerprints characterized by unique vibrational and rotational patterns present substantial analytical challenges. Here, we present a machine learning approach employing a Structural Attention Mechanism tailored to enhance the prediction and interpretation of infrared spectra, particularly for diazo compounds. Our model distinguishes itself by honing in on chemical information proximal to functional groups, thereby significantly bolstering the accuracy, robustness, and interpretability of spectral predictions. This method not only demystifies the correlations between infrared spectral features and molecular structures but also offers a scalable and efficient paradigm for dissecting complex molecular interactions.

Siyu Lou, Chengchun Liu, Yuntian Chen et al.

Thin-layer chromatography (TLC) is a crucial technique in molecular polarity analysis. Despite its importance, the interpretability of predictive models for TLC, especially those driven by artificial intelligence, remains a challenge. Current approaches, utilizing either high-dimensional molecular fingerprints or domain-knowledge-driven feature engineering, often face a dilemma between expressiveness and interpretability. To bridge this gap, we introduce Unsupervised Hierarchical Symbolic Regression (UHiSR), combining hierarchical neural networks and symbolic regression. UHiSR automatically distills chemical-intuitive polarity indices, and discovers interpretable equations that link molecular structure to chromatographic behavior.