Instructing Text-to-Image Diffusion Models via Classifier-Guided Semantic Optimization

Text-to-image diffusion models have emerged as powerful tools for high-quality image generation and editing. Many existing approaches rely on text prompts as editing guidance. However, these methods are constrained by the need for manual prompt crafting, which can be time-consuming, introduce irrelevant details, and significantly limit editing performance. In this work, we propose optimizing semantic embeddings guided by attribute classifiers to steer text-to-image models toward desired edits, without relying on text prompts or requiring any training or fine-tuning of the diffusion model. We utilize classifiers to learn precise semantic embeddings at the dataset level. The learned embeddings are theoretically justified as the optimal representation of attribute semantics, enabling disentangled and accurate edits. Experiments further demonstrate that our method achieves high levels of disentanglement and strong generalization across different domains of data.

Chain-of-Model Learning for Language Model

In this paper, we propose a novel learning paradigm, termed Chain-of-Model (CoM), which incorporates the causal relationship into the hidden states of each layer as a chain style, thereby introducing great scaling efficiency in model training and inference flexibility in deployment. We introduce the concept of Chain-of-Representation (CoR), which formulates the hidden states at each layer as a combination of multiple sub-representations (i.e., chains) at the hidden dimension level. In each layer, each chain from the output representations can only view all of its preceding chains in the input representations. Consequently, the model built upon CoM framework can progressively scale up the model size by increasing the chains based on the previous models (i.e., chains), and offer multiple sub-models at varying sizes for elastic inference by using different chain numbers. Based on this principle, we devise Chain-of-Language-Model (CoLM), which incorporates the idea of CoM into each layer of Transformer architecture. Based on CoLM, we further introduce CoLM-Air by introducing a KV sharing mechanism, that computes all keys and values within the first chain and then shares across all chains. This design demonstrates additional extensibility, such as enabling seamless LM switching, prefilling acceleration and so on. Experimental results demonstrate our CoLM family can achieve comparable performance to the standard Transformer, while simultaneously enabling greater flexiblity, such as progressive scaling to improve training efficiency and offer multiple varying model sizes for elastic inference, paving a a new way toward building language models. Our code will be released in the future at: https://github.com/microsoft/CoLM.

MoonCast: High-Quality Zero-Shot Podcast Generation

Recent advances in text-to-speech synthesis have achieved notable success in generating high-quality short utterances for individual speakers. However, these systems still face challenges when extending their capabilities to long, multi-speaker, and spontaneous dialogues, typical of real-world scenarios such as podcasts. These limitations arise from two primary challenges: 1) long speech: podcasts typically span several minutes, exceeding the upper limit of most existing work; 2) spontaneity: podcasts are marked by their spontaneous, oral nature, which sharply contrasts with formal, written contexts; existing works often fall short in capturing this spontaneity. In this paper, we propose MoonCast, a solution for high-quality zero-shot podcast generation, aiming to synthesize natural podcast-style speech from text-only sources (e.g., stories, technical reports, news in TXT, PDF, or Web URL formats) using the voices of unseen speakers. To generate long audio, we adopt a long-context language model-based audio modeling approach utilizing large-scale long-context speech data. To enhance spontaneity, we utilize a podcast generation module to generate scripts with spontaneous details, which have been empirically shown to be as crucial as the text-to-speech modeling itself. Experiments demonstrate that MoonCast outperforms baselines, with particularly notable improvements in spontaneity and coherence.

UniGenX: Unified Generation of Sequence and Structure with Autoregressive Diffusion

Unified generation of sequence and structure for scientific data (e.g., materials, molecules, proteins) is a critical task. Existing approaches primarily rely on either autoregressive sequence models or diffusion models, each offering distinct advantages and facing notable limitations. Autoregressive models, such as GPT, Llama, and Phi-4, have demonstrated remarkable success in natural language generation and have been extended to multimodal tasks (e.g., image, video, and audio) using advanced encoders like VQ-VAE to represent complex modalities as discrete sequences. However, their direct application to scientific domains is challenging due to the high precision requirements and the diverse nature of scientific data. On the other hand, diffusion models excel at generating high-dimensional scientific data, such as protein, molecule, and material structures, with remarkable accuracy. Yet, their inability to effectively model sequences limits their potential as general-purpose multimodal foundation models. To address these challenges, we propose UniGenX, a unified framework that combines autoregressive next-token prediction with conditional diffusion models. This integration leverages the strengths of autoregressive models to ease the training of conditional diffusion models, while diffusion-based generative heads enhance the precision of autoregressive predictions. We validate the effectiveness of UniGenX on material and small molecule generation tasks, achieving a significant leap in state-of-the-art performance for material crystal structure prediction and establishing new state-of-the-art results for small molecule structure prediction, de novo design, and conditional generation. Notably, UniGenX demonstrates significant improvements, especially in handling long sequences for complex structures, showcasing its efficacy as a versatile tool for scientific data generation.

Fast and Accurate Blind Flexible Docking

Molecular docking that predicts the bound structures of small molecules (ligands) to their protein targets, plays a vital role in drug discovery. However, existing docking methods often face limitations: they either overlook crucial structural changes by assuming protein rigidity or suffer from low computational efficiency due to their reliance on generative models for structure sampling. To address these challenges, we propose FABFlex, a fast and accurate regression-based multi-task learning model designed for realistic blind flexible docking scenarios, where proteins exhibit flexibility and binding pocket sites are unknown (blind). Specifically, FABFlex's architecture comprises three specialized modules working in concert: (1) A pocket prediction module that identifies potential binding sites, addressing the challenges inherent in blind docking scenarios. (2) A ligand docking module that predicts the bound (holo) structures of ligands from their unbound (apo) states. (3) A pocket docking module that forecasts the holo structures of protein pockets from their apo conformations. Notably, FABFlex incorporates an iterative update mechanism that serves as a conduit between the ligand and pocket docking modules, enabling continuous structural refinements. This approach effectively integrates the three subtasks of blind flexible docking-pocket identification, ligand conformation prediction, and protein flexibility modeling-into a unified, coherent framework. Extensive experiments on public benchmark datasets demonstrate that FABFlex not only achieves superior effectiveness in predicting accurate binding modes but also exhibits a significant speed advantage (208 $\times$) compared to existing state-of-the-art methods. Our code is released at https://github.com/tmlr-group/FABFlex.

NatureLM: Deciphering the Language of Nature for Scientific Discovery

Foundation models have revolutionized natural language processing and artificial intelligence, significantly enhancing how machines comprehend and generate human languages. Inspired by the success of these foundation models, researchers have developed foundation models for individual scientific domains, including small molecules, materials, proteins, DNA, and RNA. However, these models are typically trained in isolation, lacking the ability to integrate across different scientific domains. Recognizing that entities within these domains can all be represented as sequences, which together form the "language of nature", we introduce Nature Language Model (briefly, NatureLM), a sequence-based science foundation model designed for scientific discovery. Pre-trained with data from multiple scientific domains, NatureLM offers a unified, versatile model that enables various applications including: (i) generating and optimizing small molecules, proteins, RNA, and materials using text instructions; (ii) cross-domain generation/design, such as protein-to-molecule and protein-to-RNA generation; and (iii) achieving state-of-the-art performance in tasks like SMILES-to-IUPAC translation and retrosynthesis on USPTO-50k. NatureLM offers a promising generalist approach for various scientific tasks, including drug discovery (hit generation/optimization, ADMET optimization, synthesis), novel material design, and the development of therapeutic proteins or nucleotides. We have developed NatureLM models in different sizes (1 billion, 8 billion, and 46.7 billion parameters) and observed a clear improvement in performance as the model size increases.

\underline{E2}Former: A Linear-time \underline{E}fficient and \underline{E}quivariant Trans\underline{former} for Scalable Molecular Modeling

Equivariant Graph Neural Networks (EGNNs) have demonstrated significant success in modeling microscale systems, including those in chemistry, biology and materials science. However, EGNNs face substantial computational challenges due to the high cost of constructing edge features via spherical tensor products, making them impractical for large-scale systems. To address this limitation, we introduce E2Former, an equivariant and efficient transformer architecture that incorporates the Wigner $6j$ convolution (Wigner $6j$ Conv). By shifting the computational burden from edges to nodes, the Wigner $6j$ Conv reduces the complexity from $O(|\mathcal{E}|)$ to $ O(| \mathcal{V}|)$ while preserving both the model's expressive power and rotational equivariance. We show that this approach achieves a 7x-30x speedup compared to conventional $\mathrm{SO}(3)$ convolutions. Furthermore, our empirical results demonstrate that the derived E2Former mitigates the computational challenges of existing approaches without compromising the ability to capture detailed geometric information. This development could suggest a promising direction for scalable and efficient molecular modeling.

SFM-Protein: Integrative Co-evolutionary Pre-training for Advanced Protein Sequence Representation

Proteins, essential to biological systems, perform functions intricately linked to their three-dimensional structures. Understanding the relationship between protein structures and their amino acid sequences remains a core challenge in protein modeling. While traditional protein foundation models benefit from pre-training on vast unlabeled datasets, they often struggle to capture critical co-evolutionary information, which evolutionary-based methods excel at. In this study, we introduce a novel pre-training strategy for protein foundation models that emphasizes the interactions among amino acid residues to enhance the extraction of both short-range and long-range co-evolutionary features from sequence data. Trained on a large-scale protein sequence dataset, our model demonstrates superior generalization ability, outperforming established baselines of similar size, including the ESM model, across diverse downstream tasks. Experimental results confirm the model's effectiveness in integrating co-evolutionary information, marking a significant step forward in protein sequence-based modeling.

Physical Consistency Bridges Heterogeneous Data in Molecular Multi-Task Learning

In recent years, machine learning has demonstrated impressive capability in handling molecular science tasks. To support various molecular properties at scale, machine learning models are trained in the multi-task learning paradigm. Nevertheless, data of different molecular properties are often not aligned: some quantities, e.g. equilibrium structure, demand more cost to compute than others, e.g. energy, so their data are often generated by cheaper computational methods at the cost of lower accuracy, which cannot be directly overcome through multi-task learning. Moreover, it is not straightforward to leverage abundant data of other tasks to benefit a particular task. To handle such data heterogeneity challenges, we exploit the specialty of molecular tasks that there are physical laws connecting them, and design consistency training approaches that allow different tasks to exchange information directly so as to improve one another. Particularly, we demonstrate that the more accurate energy data can improve the accuracy of structure prediction. We also find that consistency training can directly leverage force and off-equilibrium structure data to improve structure prediction, demonstrating a broad capability for integrating heterogeneous data.

Research on Foundation Model for Spatial Data Intelligence: China's 2024 White Paper on Strategic Development of Spatial Data Intelligence

This report focuses on spatial data intelligent large models, delving into the principles, methods, and cutting-edge applications of these models. It provides an in-depth discussion on the definition, development history, current status, and trends of spatial data intelligent large models, as well as the challenges they face. The report systematically elucidates the key technologies of spatial data intelligent large models and their applications in urban environments, aerospace remote sensing, geography, transportation, and other scenarios. Additionally, it summarizes the latest application cases of spatial data intelligent large models in themes such as urban development, multimodal systems, remote sensing, smart transportation, and resource environments. Finally, the report concludes with an overview and outlook on the development prospects of spatial data intelligent large models.