Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules

Masked graph modeling excels in the self-supervised representation learning of molecular graphs. Scrutinizing previous studies, we can reveal a common scheme consisting of three key components: (1) graph tokenizer, which breaks a molecular graph into smaller fragments (i.e., subgraphs) and converts them into tokens; (2) graph masking, which corrupts the graph with masks; (3) graph autoencoder, which first applies an encoder on the masked graph to generate the representations, and then employs a decoder on the representations to recover the tokens of the original graph. However, the previous MGM studies focus extensively on graph masking and encoder, while there is limited understanding of tokenizer and decoder. To bridge the gap, we first summarize popular molecule tokenizers at the granularity of node, edge, motif, and Graph Neural Networks (GNNs), and then examine their roles as the MGM's reconstruction targets. Further, we explore the potential of adopting an expressive decoder in MGM. Our results show that a subgraph-level tokenizer and a sufficiently expressive decoder with remask decoding have a large impact on the encoder's representation learning. Finally, we propose a novel MGM method SimSGT, featuring a Simple GNN-based Tokenizer (SGT) and an effective decoding strategy. We empirically validate that our method outperforms the existing molecule self-supervised learning methods. Our codes and checkpoints are available at https://github.com/syr-cn/SimSGT.

Unlock Multi-Modal Capability of Dense Retrieval via Visual Module Plugin

This paper proposes Multi-modAl Retrieval model via Visual modulE pLugin (MARVEL) to learn an embedding space for queries and multi-modal documents to conduct retrieval. MARVEL encodes queries and multi-modal documents with a unified encoder model, which helps to alleviate the modality gap between images and texts. Specifically, we enable the image understanding ability of a well-trained dense retriever, T5-ANCE, by incorporating the image features encoded by the visual module as its inputs. To facilitate the multi-modal retrieval tasks, we build the ClueWeb22-MM dataset based on the ClueWeb22 dataset, which regards anchor texts as queries, and exact the related texts and image documents from anchor linked web pages. Our experiments show that MARVEL significantly outperforms the state-of-the-art methods on the multi-modal retrieval dataset WebQA and ClueWeb22-MM. Our further analyses show that the visual module plugin method is tailored to enable the image understanding ability for an existing dense retrieval model. Besides, we also show that the language model has the ability to extract image semantics from image encoders and adapt the image features in the input space of language models. All codes are available at https://github.com/OpenMatch/MARVEL.

ReLM: Leveraging Language Models for Enhanced Chemical Reaction Prediction

Predicting chemical reactions, a fundamental challenge in chemistry, involves forecasting the resulting products from a given reaction process. Conventional techniques, notably those employing Graph Neural Networks (GNNs), are often limited by insufficient training data and their inability to utilize textual information, undermining their applicability in real-world applications. In this work, we propose ReLM, a novel framework that leverages the chemical knowledge encoded in language models (LMs) to assist GNNs, thereby enhancing the accuracy of real-world chemical reaction predictions. To further enhance the model's robustness and interpretability, we incorporate the confidence score strategy, enabling the LMs to self-assess the reliability of their predictions. Our experimental results demonstrate that ReLM improves the performance of state-of-the-art GNN-based methods across various chemical reaction datasets, especially in out-of-distribution settings. Codes are available at https://github.com/syr-cn/ReLM.

Thoroughly Modeling Multi-domain Pre-trained Recommendation as Language

With the thriving of pre-trained language model (PLM) widely verified in various of NLP tasks, pioneer efforts attempt to explore the possible cooperation of the general textual information in PLM with the personalized behavioral information in user historical behavior sequences to enhance sequential recommendation (SR). However, despite the commonalities of input format and task goal, there are huge gaps between the behavioral and textual information, which obstruct thoroughly modeling SR as language modeling via PLM. To bridge the gap, we propose a novel Unified pre-trained language model enhanced sequential recommendation (UPSR), aiming to build a unified pre-trained recommendation model for multi-domain recommendation tasks. We formally design five key indicators, namely naturalness, domain consistency, informativeness, noise & ambiguity, and text length, to guide the text->item adaptation and behavior sequence->text sequence adaptation differently for pre-training and fine-tuning stages, which are essential but under-explored by previous works. In experiments, we conduct extensive evaluations on seven datasets with both tuning and zero-shot settings and achieve the overall best performance. Comprehensive model analyses also provide valuable insights for behavior modeling via PLM, shedding light on large pre-trained recommendation models. The source codes will be released in the future.

Boosting Inference Efficiency: Unleashing the Power of Parameter-Shared Pre-trained Language Models

Parameter-shared pre-trained language models (PLMs) have emerged as a successful approach in resource-constrained environments, enabling substantial reductions in model storage and memory costs without significant performance compromise. However, it is important to note that parameter sharing does not alleviate computational burdens associated with inference, thus impeding its practicality in situations characterized by limited stringent latency requirements or computational resources. Building upon neural ordinary differential equations (ODEs), we introduce a straightforward technique to enhance the inference efficiency of parameter-shared PLMs. Additionally, we propose a simple pre-training technique that leads to fully or partially shared models capable of achieving even greater inference acceleration. The experimental results demonstrate the effectiveness of our methods on both autoregressive and autoencoding PLMs, providing novel insights into more efficient utilization of parameter-shared models in resource-constrained settings.

MolCA: Molecular Graph-Language Modeling with Cross-Modal Projector and Uni-Modal Adapter

Language Models (LMs) have demonstrated impressive molecule understanding ability on various 1D text-related tasks. However, they inherently lack 2D graph perception - a critical ability of human professionals in comprehending molecules' topological structures. To bridge this gap, we propose MolCA: Molecular Graph-Language Modeling with Cross-Modal Projector and Uni-Modal Adapter. MolCA enables an LM (e.g., Galactica) to understand both text- and graph-based molecular contents via the cross-modal projector. Specifically, the cross-modal projector is implemented as a Q-Former to connect a graph encoder's representation space and an LM's text space. Further, MolCA employs a uni-modal adapter (i.e., LoRA) for the LM's efficient adaptation to downstream tasks. Unlike previous studies that couple an LM with a graph encoder via cross-modal contrastive learning, MolCA retains the LM's ability of open-ended text generation and augments it with 2D graph information. To showcase its effectiveness, we extensively benchmark MolCA on tasks of molecule captioning, IUPAC name prediction, and molecule-text retrieval, on which MolCA significantly outperforms the baselines. Our codes and checkpoints can be found at https://github.com/acharkq/MolCA.

Toolink: Linking Toolkit Creation and Using through Chain-of-Solving on Open-Source Model

Large Language Models (LLMs) have demonstrated remarkable progress in utilizing tools, but their closed-source nature and high inference costs pose limitations on their adaptability, necessitating a valid method that leverages smaller, open-sourced models. In this paper, we introduce Toolink, a comprehensive framework that performs task-solving by first creating a toolkit and then integrating the planning and calling of tools through a chain-of-solving (CoS) approach. We first validate the efficacy of Toolink in harnessing the model's creativity and CoS ability on ChatGPT. Subsequently, we curate CoS-GPT, a chain-of-solving dataset designed for tool-using, and finetune the LLaMA-7B model. It results in LLaMA-CoS, a powerful open-source model with advanced tool-planning and tool-calling capabilities. Evaluation on diverse tasks from BIG-bench demonstrates its CoS ability matches that of ChatGPT while its performance surpasses the chain-of-thought approach. Further studies highlight the generalization of LLaMA-CoS to unseen tasks and showcase its capability in using toolkits not explicitly tailored for the target task, affirming its robustness in real-world scenarios. All codes and data are released.

Unlock Predictable Scaling from Emergent Abilities

The scientific scale-up of large language models (LLMs) necessitates a comprehensive understanding of their scaling properties. However, the existing literature on the scaling properties only yields an incomplete answer: optimization loss decreases predictably as the model size increases, in line with established scaling law; yet no scaling law for task has been established and the task performances are far from predictable during scaling. Task performances typically show minor gains on small models until they improve dramatically once models exceed a size threshold, exemplifying the ``emergent abilities''. In this study, we discover that small models, although they exhibit minor performance, demonstrate critical and consistent task performance improvements that are not captured by conventional evaluation strategies due to insufficient measurement resolution. To measure such improvements, we introduce PassUntil, an evaluation strategy through massive sampling in the decoding phase. We conduct quantitative investigations into the scaling law of task performance. Firstly, a strict task scaling law is identified, enhancing the predictability of task performances. Remarkably, we are able to predict the performance of the 2.4B model on code generation with merely 0.05\% deviation before training starts. Secondly, underpinned by PassUntil, we observe concrete evidence of emergent abilities and ascertain that they are not in conflict with the continuity of performance improvement. Their semblance to break-through is that their scaling curve cannot be fitted by standard scaling law function. We then introduce a mathematical definition for the emergent abilities. Through the definition, we refute a prevalent ``multi-step reasoning hypothesis'' regarding the genesis of emergent abilities and propose a new hypothesis with a satisfying fit to the observed scaling curve.

UltraFeedback: Boosting Language Models with High-quality Feedback

Reinforcement learning from human feedback (RLHF) has become a pivot technique in aligning large language models (LLMs) with human preferences. In RLHF practice, preference data plays a crucial role in bridging human proclivity and LLMs. However, the scarcity of diverse, naturalistic datasets of human preferences on LLM outputs at scale poses a great challenge to RLHF as well as feedback learning research within the open-source community. Current preference datasets, either proprietary or limited in size and prompt variety, result in limited RLHF adoption in open-source models and hinder further exploration. In this study, we propose ULTRAFEEDBACK, a large-scale, high-quality, and diversified preference dataset designed to overcome these limitations and foster RLHF development. To create ULTRAFEEDBACK, we compile a diverse array of instructions and models from multiple sources to produce comparative data. We meticulously devise annotation instructions and employ GPT-4 to offer detailed feedback in both numerical and textual forms. ULTRAFEEDBACK establishes a reproducible and expandable preference data construction pipeline, serving as a solid foundation for future RLHF and feedback learning research. Utilizing ULTRAFEEDBACK, we train various models to demonstrate its effectiveness, including the reward model UltraRM, chat language model UltraLM-13B-PPO, and critique model UltraCM. Experimental results indicate that our models outperform existing open-source models, achieving top performance across multiple benchmarks. Our data and models are available at https://github.com/thunlp/UltraFeedback.

Reformulating Vision-Language Foundation Models and Datasets Towards Universal Multimodal Assistants

Recent Multimodal Large Language Models (MLLMs) exhibit impressive abilities to perceive images and follow open-ended instructions. The capabilities of MLLMs depend on two crucial factors: the model architecture to facilitate the feature alignment of visual modules and large language models; the multimodal instruction tuning datasets for human instruction following. (i) For the model architecture, most existing models introduce an external bridge module to connect vision encoders with language models, which needs an additional feature-alignment pre-training. In this work, we discover that compact pre-trained vision language models can inherently serve as ``out-of-the-box'' bridges between vision and language. Based on this, we propose Muffin framework, which directly employs pre-trained vision-language models to act as providers of visual signals. (ii) For the multimodal instruction tuning datasets, existing methods omit the complementary relationship between different datasets and simply mix datasets from different tasks. Instead, we propose UniMM-Chat dataset which explores the complementarities of datasets to generate 1.1M high-quality and diverse multimodal instructions. We merge information describing the same image from diverse datasets and transforms it into more knowledge-intensive conversation data. Experimental results demonstrate the effectiveness of the Muffin framework and UniMM-Chat dataset. Muffin achieves state-of-the-art performance on a wide range of vision-language tasks, significantly surpassing state-of-the-art models like LLaVA and InstructBLIP. Our model and dataset are all accessible at https://github.com/thunlp/muffin.