Identifying reaction conditions that are broadly applicable across diverse substrates is a longstanding challenge in chemical and pharmaceutical research. While many methods are available to generate conditions with acceptable performance, a universal approach for reliably discovering effective conditions during reaction exploration is rare. Consequently, current reaction optimization processes are often labor-intensive, time-consuming, and costly, relying heavily on trial-and-error experimentation. Nowadays, large language models (LLMs) are capable of tackling chemistry-related problems, such as molecule design and chemical reasoning tasks. Here, we report the design, implementation and application of Chemma-RC, a text-augmented multimodal LLM to identify effective conditions through task-specific dialogue and condition generation. Chemma-RC learns a unified representation of chemical reactions by aligning multiple modalities-including text corpus, reaction SMILES, and reaction graphs-within a shared embedding module. Performance benchmarking on datasets showed high precision in identifying optimal conditions, with up to 17% improvement over the current state-of-the-art methods. A palladium-catalysed imidazole C-H arylation reaction was investigated experimentally to evaluate the functionalities of the Chemma-RC in practice. Our findings suggest that Chemma-RC holds significant potential to accelerate high-throughput condition screening in chemical synthesis.
Motivation: Retrosynthesis planning poses a formidable challenge in the organic chemical industry. Single-step retrosynthesis prediction, a crucial step in the planning process, has witnessed a surge in interest in recent years due to advancements in AI for science. Various deep learning-based methods have been proposed for this task in recent years, incorporating diverse levels of additional chemical knowledge dependency. Results: This paper introduces UAlign, a template-free graph-to-sequence pipeline for retrosynthesis prediction. By combining graph neural networks and Transformers, our method can more effectively leverage the inherent graph structure of molecules. Based on the fact that the majority of molecule structures remain unchanged during a chemical reaction, we propose a simple yet effective SMILES alignment technique to facilitate the reuse of unchanged structures for reactant generation. Extensive experiments show that our method substantially outperforms state-of-the-art template-free and semi-template-based approaches. Importantly, our template-free method achieves effectiveness comparable to, or even surpasses, established powerful template-based methods. Scientific contribution: We present a novel graph-to-sequence template-free retrosynthesis prediction pipeline that overcomes the limitations of Transformer-based methods in molecular representation learning and insufficient utilization of chemical information. We propose an unsupervised learning mechanism for establishing product-atom correspondence with reactant SMILES tokens, achieving even better results than supervised SMILES alignment methods. Extensive experiments demonstrate that UAlign significantly outperforms state-of-the-art template-free methods and rivals or surpasses template-based approaches, with up to 5\% (top-5) and 5.4\% (top-10) increased accuracy over the strongest baseline.
Multispectral object detection, utilizing RGB and TIR (thermal infrared) modalities, is widely recognized as a challenging task. It requires not only the effective extraction of features from both modalities and robust fusion strategies, but also the ability to address issues such as spectral discrepancies, spatial misalignment, and environmental dependencies between RGB and TIR images. These challenges significantly hinder the generalization of multispectral detection systems across diverse scenarios. Although numerous studies have attempted to overcome these limitations, it remains difficult to clearly distinguish the performance gains of multispectral detection systems from the impact of these "optimization techniques". Worse still, despite the rapid emergence of high-performing single-modality detection models, there is still a lack of specialized training techniques that can effectively adapt these models for multispectral detection tasks. The absence of a standardized benchmark with fair and consistent experimental setups also poses a significant barrier to evaluating the effectiveness of new approaches. To this end, we propose the first fair and reproducible benchmark specifically designed to evaluate the training "techniques", which systematically classifies existing multispectral object detection methods, investigates their sensitivity to hyper-parameters, and standardizes the core configurations. A comprehensive evaluation is conducted across multiple representative multispectral object detection datasets, utilizing various backbone networks and detection frameworks. Additionally, we introduce an efficient and easily deployable multispectral object detection framework that can seamlessly optimize high-performing single-modality models into dual-modality models, integrating our advanced training techniques.
Anomaly detection plays a crucial role in various real-world applications, including healthcare and finance systems. Owing to the limited number of anomaly labels in these complex systems, unsupervised anomaly detection methods have attracted great attention in recent years. Two major challenges faced by the existing unsupervised methods are: (i) distinguishing between normal and abnormal data in the transition field, where normal and abnormal data are highly mixed together; (ii) defining an effective metric to maximize the gap between normal and abnormal data in a hypothesis space, which is built by a representation learner. To that end, this work proposes a novel scoring network with a score-guided regularization to learn and enlarge the anomaly score disparities between normal and abnormal data. With such score-guided strategy, the representation learner can gradually learn more informative representation during the model training stage, especially for the samples in the transition field. We next propose a score-guided autoencoder (SG-AE), incorporating the scoring network into an autoencoder framework for anomaly detection, as well as other three state-of-the-art models, to further demonstrate the effectiveness and transferability of the design. Extensive experiments on both synthetic and real-world datasets demonstrate the state-of-the-art performance of these score-guided models (SGMs).