The remarkable success of diffusion models in text-to-image generation has sparked growing interest in expanding their capabilities to a variety of multi-modal tasks, including image understanding, manipulation, and perception. These tasks require advanced semantic comprehension across both visual and textual modalities, especially in scenarios involving complex semantic instructions. However, existing approaches often rely heavily on vision-language models (VLMs) or modular designs for semantic guidance, leading to fragmented architectures and computational inefficiency. To address these challenges, we propose UniAlignment, a unified multimodal generation framework within a single diffusion transformer. UniAlignment introduces a dual-stream diffusion training strategy that incorporates both intrinsic-modal semantic alignment and cross-modal semantic alignment, thereby enhancing the model's cross-modal consistency and instruction-following robustness. Additionally, we present SemGen-Bench, a new benchmark specifically designed to evaluate multimodal semantic consistency under complex textual instructions. Extensive experiments across multiple tasks and benchmarks demonstrate that UniAlignment outperforms existing baselines, underscoring the significant potential of diffusion models in unified multimodal generation.

Establishing the relationship between 3D structures and the energy states of molecular systems has proven to be a promising approach for learning 3D molecular representations. However, existing methods are limited to modeling the molecular energy states from classical mechanics. This limitation results in a significant oversight of quantum mechanical effects, such as quantized (discrete) energy level structures, which offer a more accurate estimation of molecular energy and can be experimentally measured through energy spectra. In this paper, we propose to utilize the energy spectra to enhance the pre-training of 3D molecular representations (MolSpectra), thereby infusing the knowledge of quantum mechanics into the molecular representations. Specifically, we propose SpecFormer, a multi-spectrum encoder for encoding molecular spectra via masked patch reconstruction. By further aligning outputs from the 3D encoder and spectrum encoder using a contrastive objective, we enhance the 3D encoder's understanding of molecules. Evaluations on public benchmarks reveal that our pre-trained representations surpass existing methods in predicting molecular properties and modeling dynamics.

Molecular property prediction (MPP) is integral to drug discovery and material science, but often faces the challenge of data scarcity in real-world scenarios. Addressing this, few-shot molecular property prediction (FSMPP) has been developed. Unlike other few-shot tasks, FSMPP typically employs a pre-trained molecular encoder and a context-aware classifier, benefiting from molecular pre-training and molecular context information. Despite these advancements, existing methods struggle with the ineffective fine-tuning of pre-trained encoders. We attribute this issue to the imbalance between the abundance of tunable parameters and the scarcity of labeled molecules, and the lack of contextual perceptiveness in the encoders. To overcome this hurdle, we propose a parameter-efficient in-context tuning method, named Pin-Tuning. Specifically, we propose a lightweight adapter for pre-trained message passing layers (MP-Adapter) and Bayesian weight consolidation for pre-trained atom/bond embedding layers (Emb-BWC), to achieve parameter-efficient tuning while preventing over-fitting and catastrophic forgetting. Additionally, we enhance the MP-Adapters with contextual perceptiveness. This innovation allows for in-context tuning of the pre-trained encoder, thereby improving its adaptability for specific FSMPP tasks. When evaluated on public datasets, our method demonstrates superior tuning with fewer trainable parameters, improving few-shot predictive performance.