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Applications · Time Series

Hongbin Huang, Minghua Chen, Xiao Qiao

Limited data availability poses a major obstacle in training deep learning models for financial applications. Synthesizing financial time series to augment real-world data is challenging due to the irregular and scale-invariant patterns uniquely associated with financial time series - temporal dynamics that repeat with varying duration and magnitude. Such dynamics cannot be captured by existing approaches, which often assume regularity and uniformity in the underlying data. We develop a novel generative framework called FTS-Diffusion to model irregular and scale-invariant patterns that consists of three modules. First, we develop a scale-invariant pattern recognition algorithm to extract recurring patterns that vary in duration and magnitude. Second, we construct a diffusion-based generative network to synthesize segments of patterns. Third, we model the temporal transition of patterns in order to aggregate the generated segments. Extensive experiments show that FTS-Diffusion generates synthetic financial time series highly resembling observed data, outperforming state-of-the-art alternatives. Two downstream experiments demonstrate that augmenting real-world data with synthetic data generated by FTS-Diffusion reduces the error of stock market prediction by up to 17.9%. To the best of our knowledge, this is the first work on generating intricate time series with irregular and scale-invariant patterns, addressing data limitation issues in finance.

Deep Learning · Sequential Models, Time series

Arnab Mondal, Siba Smarak Panigrahi, Sai Rajeswar, Kaleem Siddiqi, Siamak Ravanbakhsh

The accurate modeling of dynamics in interactive environments is critical for successful long-range prediction. Such a capability could advance Reinforcement Learning (RL) and Planning algorithms, but achieving it is challenging. Inaccuracies in model estimates can compound, resulting in increased errors over long horizons.We approach this problem from the lens of Koopman theory, where the nonlinear dynamics of the environment can be linearized in a high-dimensional latent space. This allows us to efficiently parallelize the sequential problem of long-range prediction using convolution while accounting for the agent's action at every time step.Our approach also enables stability analysis and better control over gradients through time. Taken together, these advantages result in significant improvement over the existing approaches, both in the efficiency and the accuracy of modeling dynamics over extended horizons. We also show that this model can be easily incorporated into dynamics modeling for model-based planning and model-free RL and report promising experimental results.

Deep Learning · Generative Models and Autoencoders

Samyadeep Basu, Nanxuan Zhao, Vlad Morariu, Soheil Feizi, Varun Manjunatha

Text-to-Image Diffusion Models such as Stable-Diffusion and Imagen have achieved unprecedented quality of photorealism with state-of-the-art FID scores on MS-COCO and other generation benchmarks. Given a caption, image generation requires fine-grained knowledge about attributes such as object structure, style, and viewpoint amongst others. Where does this information reside in text-to-image generative models? In our paper, we tackle this question and understand how knowledge corresponding to distinct visual attributes is stored in large-scale text-to-image diffusion models. We adapt Causal Mediation Analysis for text-to-image models and trace knowledge about distinct visual attributes to various (causal) components in the (i) UNet and (ii) text-encoder of the diffusion model. In particular, we show that unlike large-language models, knowledge about different attributes is not localized in isolated components, but is instead distributed amongst a set of components in the conditional UNet. These sets of components are often distinct for different visual attributes (e.g., style} / objects). Remarkably, we find that the text-encoder in public text-to-image models such as Stable-Diffusion contains {\it only} one causal state across different visual attributes, and this is the first self-attention layer corresponding to the last subject token of the attribute in the caption. This is in stark contrast to the causal states in other language models which are often the mid-MLP layers. Based on this observation of only one causal state in the text-encoder, we introduce a fast, data-free model editing method DiffQuickFix which can effectively edit concepts (remove or update knowledge) in text-to-image models. DiffQuickFix can edit (ablate) concepts in under a second with a closed-form update, providing a significant 1000x speedup and comparable editing performance to existing fine-tuning based editing methods.

Deep Learning · Large Language Models

Kevin Yang, Dan Klein, Asli Celikyilmaz, Nanyun (Violet) Peng, Yuandong Tian

We propose Reinforcement Learning from Contrastive Distillation (RLCD), a method for aligning language models to follow principles expressed in natural language (e.g., to be more harmless) without using human feedback. RLCD creates preference pairs from two contrasting model outputs, one using a positive prompt designed to encourage following the given principles, and one using a negative prompt designed to encourage violating them. Using two different prompts causes model outputs to be more differentiated on average, resulting in cleaner preference labels in the absence of human annotations. We then use the preference pairs to train a preference model, which is in turn used to improve a base unaligned language model via reinforcement learning. Empirically, RLCD outperforms RLAIF (Bai et al., 2022b) and context distillation (Huang et al., 2022) baselines across three diverse alignment tasks—harmlessness, helpfulness, and story outline generation—and when using both 7B and 30B model scales for simulating preference data

Applications · Language, Speech and Dialog

Hanlei Zhang, Xin Wang, Hua Xu, Qianrui Zhou, Kai Gao, Jianhua Su, jinyue Zhao, Wenrui Li, Yanting Chen

Multimodal intent recognition poses significant challenges, requiring the incorporation of non-verbal modalities from real-world contexts to enhance the comprehension of human intentions. However, most existing multimodal intent benchmark datasets are limited in scale and suffer from difficulties in handling out-of-scope samples that arise in multi-turn conversational interactions. In this paper, we introduce MIntRec2.0, a large-scale benchmark dataset for multimodal intent recognition in multi-party conversations. It contains 1,245 high-quality dialogues with 15,040 samples, each annotated within a new intent taxonomy of 30 fine-grained classes, across text, video, and audio modalities. In addition to more than 9,300 in-scope samples, it also includes over 5,700 out-of-scope samples appearing in multi-turn contexts, which naturally occur in real-world open scenarios, enhancing its practical applicability. Furthermore, we provide comprehensive information on the speakers in each utterance, enriching its utility for multi-party conversational research. We establish a general framework supporting the organization of single-turn and multi-turn dialogue data, modality feature extraction, multimodal fusion, as well as in-scope classification and out-of-scope detection. Evaluation benchmarks are built using classic multimodal fusion methods, ChatGPT, and human evaluators. While existing methods incorporating nonverbal information yield improvements, effectively leveraging context information and detecting out-of-scope samples remains a substantial challenge. Notably, powerful large language models exhibit a significant performance gap compared to humans, highlighting the limitations of machine learning methods in the advanced cognitive intent understanding task. We believe that MIntRec2.0 will serve as a valuable resource, providing a pioneering foundation for research in human-machine conversational interactions, and significantly facilitating related applications.The full dataset and codes are available for use at https://github.com/thuiar/MIntRec2.0.

Yuxin Zhang, Lirui Zhao, Mingbao Lin, Sun Yunyun, Yiwu Yao, Xingjia Han, Jared Tanner, Shiwei Liu, Rongrong Ji

The ever-increasing large language models (LLMs), though opening a potential path for the upcoming artificial general intelligence, sadly drops a daunting obstacle on the way towards their on-device deployment. As one of the most well-established pre-LLMs approaches in reducing model complexity, network pruning appears to lag behind in the era of LLMs, due mostly to its costly fine-tuning (or re-training) necessity under the massive volumes of model parameter and training data. To close this industry-academia gap, we introduce Dynamic Sparse No Training ($\texttt{DSNT}$), a training-free fine-tuning approach that slightly updates sparse LLMs without the expensive backpropagation and any weight updates. Inspired by the Dynamic Sparse Training, $\texttt{DSNT}$ minimizes the reconstruction error between the dense and sparse LLMs, in the fashion of performing iterative weight pruning-and-growing on top of sparse LLMs. To accomplish this purpose, $\texttt{DSNT}$ particularly takes into account the anticipated reduction in reconstruction error for pruning and growing, as well as the variance w.r.t. different input data for growing each weight. This practice can be executed efficiently in linear time since its obviates the need of backpropagation for fine-tuning LLMs. Extensive experiments on LLaMA-V1/V2, Vicuna, and OPT across various benchmarks demonstrate the effectiveness of $\texttt{DSNT}$ in enhancing the performance of sparse LLMs, especially at high sparsity levels. For instance, $\texttt{DSNT}$ is able to outperform the state-of-the-art Wanda by 26.79 perplexity at 70% sparsity with LLaMA-7B. Our paper offers fresh insights into how to fine-tune sparse LLMs in an efficient training-free manner and open new venues to scale the great potential of sparsity to LLMs. Codes are available at https://github.com/zyxxmu/DSnoT.

Deep Learning · Other Representation Learning

George Stoica, Daniel Bolya, Jakob Bjorner, Pratik Ramesh, Taylor Hearn, Judy Hoffman

Typical deep visual recognition models are capable of performing the one task they were trained on. In this paper, we tackle the extremely difficult problem of combining distinct models with different initializations, each solving a separate task, into one multi-task model without any additional training. Prior work in model merging permutes one model to the space of the other then averages them together. While this works for models trained on the same task, we find that this fails to account for the differences in models trained on disjoint tasks. Thus, we introduce "ZipIt!", a general method for merging two arbitrary models of the same architecture that incorporates two simple strategies. First, in order to account for features that aren't shared between models, we expand the model merging problem to allow for merging features within each model by defining a general "zip" operation. Second, we add support for partially zipping the models up until a specified layer, naturally creating a multi-head model. We find that these two changes combined account for 20-60% improvement over prior work, making it more feasible to merge models trained on disjoint tasks without retraining.

Theory · Learning Theory

Ivan Butakov, Aleksandr Tolmachev, Sofia Malanchuk, Anna Neopryatnaya, Alexey Frolov, Kirill Andreev

The Information Bottleneck (IB) principle offers an information-theoretic framework for analyzing the training process of deep neural networks (DNNs). Its essence lies in tracking the dynamics of two mutual information (MI) values: between the hidden layer output and the DNN input/target. According to the hypothesis put forth by Shwartz-Ziv & Tishby (2017), the training process consists of two distinct phases: fitting and compression. The latter phase is believed to account for the good generalization performance exhibited by DNNs. Due to the challenging nature of estimating MI between high-dimensional random vectors, this hypothesis was only partially verified for NNs of tiny sizes or specific types, such as quantized NNs. In this paper, we introduce a framework for conducting IB analysis of general NNs. Our approach leverages the stochastic NN method proposed by Goldfeld et al. (2019) and incorporates a compression step to overcome the obstacles associated with high dimensionality. In other words, we estimate the MI between the compressed representations of high-dimensional random vectors. The proposed method is supported by both theoretical and practical justifications. Notably, we demonstrate the accuracy of our estimator through synthetic experiments featuring predefined MI values and comparison with MINE (Belghazi et al., 2018). Finally, we perform IB analysis on a close-to-real-scale convolutional DNN, which reveals new features of the MI dynamics.

Deep Learning · Large Language Models

Zhihang Yuan, Yuzhang Shang, Zhen Dong

This paper explores network binarization, a radical form of quantization, compressing model weights to a single bit, specifically for Large Language Models (LLMs) compression. Due to previous binarization methods collapsing LLMs, we propose a novel approach, Partially-Binarized LLM (PB-LLM), which can achieve extreme low-bit quantization while maintaining the linguistic reasoning capacity of quantized LLMs. Specifically, our exploration first uncovers the ineffectiveness of naïve applications of existing binarization algorithms and highlights the imperative role of salient weights in achieving low-bit quantization. Thus, PB-LLM filters a small ratio of salient weights during binarization, allocating them to higher-bit storage, i.e., partially-binarization. PB-LLM is extended to recover the capacities of quantized LMMs, by analyzing from the perspective of post-training quantization (PTQ) and quantization-aware training (QAT). Under PTQ, combining the concepts from GPTQ, we reconstruct the binarized weight matrix guided by the Hessian matrix and successfully recover the reasoning capacity of PB-LLM in low-bit. Under QAT, we freeze the salient weights during training, explore the derivation of optimal scaling factors crucial for minimizing the quantization error, and propose a scaling mechanism based on this derived scaling strategy for residual binarized weights. Those explorations and the developed methodologies significantly contribute to rejuvenating the performance of low-bit quantized LLMs and present substantial advancements in the field of network binarization for LLMs. Code is available at https://github.com/hahnyuan/PB-LLM.

Applications

Paula Harder, Alex Hernandez-Garcia, Venkatesh Ramesh, Qidong Yang, Prasanna Sattigeri, Daniela Szwarcman, Campbell Watson, David Rolnick

The availability of reliable, high-resolution climate and weather data is important to inform long-term decisions on climate adaptation and mitigation and to guide rapid responses to extreme events. Forecasting models are limited by computational costs and, therefore, often generate coarse-resolution predictions. Statistical downscaling, including super-resolution methods from deep learning, can provide an efficient method of upsampling low-resolution data. However, despite achieving visually compelling results in some cases, such models frequently violate conservation laws when predicting physical variables. In order to conserve physical quantities, here we introduce methods that guarantee statistical constraints are satisfied by a deep learning downscaling model, while also improving their performance according to traditional metrics. We compare different constraining approaches and demonstrate their applicability across different neural architectures as well as a variety of climate and weather data sets. Besides enabling faster and more accurate climate predictions through downscaling, we also show that our novel methodologies can improve super-resolution for satellite data and natural images data sets.

Deep Learning · Generative Models and Autoencoders

Haitao Yang, Xiangru Huang, Bo Sun, Chandrajit Bajaj, Qixing Huang

This paper introduces GenCorres, a novel unsupervised joint shape matching (JSM) approach. Our key idea is to learn a mesh generator to fit an unorganized deformable shape collection while constraining deformations between adjacent synthetic shapes to preserve geometric structures such as local rigidity and local conformality. GenCorres presents three appealing advantages over existing JSM techniques. First, GenCorres performs JSM among a synthetic shape collection whose size is much bigger than the input shapes and fully leverages the datadriven power of JSM. Second, GenCorres unifies consistent shape matching and pairwise matching (i.e., by enforcing deformation priors between adjacent synthetic shapes). Third, the generator provides a concise encoding of consistent shape correspondences. However, learning a mesh generator from an unorganized shape collection is challenging, requiring a good initialization. GenCorres addresses this issue by learning an implicit generator from the input shapes, which provides intermediate shapes between two arbitrary shapes. We introduce a novel approach for computing correspondences between adjacent implicit surfaces, which we use to regularize the implicit generator. Synthetic shapes of the implicit generator then guide initial fittings (i.e., via template-based deformation) for learning the mesh generator. Experimental results show that GenCorres considerably outperforms state-of-the-art JSM techniques. The synthetic shapes of GenCorres also achieve salient performance gains against state-of-the-art deformable shape generators.

Deep Learning · Large Language Models

Tao Ge, Hu Jing, Lei Wang, Xun Wang, Si-Qing Chen, Furu Wei

We propose the In-context Autoencoder (ICAE), leveraging the power of a large language model (LLM) to compress a long context into short compact memory slots that can be directly conditioned on by the LLM for various purposes. ICAE is first pretrained using both autoencoding and language modeling objectives on massive text data, enabling it to generate memory slots that accurately and comprehensively represent the original context. Then, it is fine-tuned on instruction data for producing desirable responses to various prompts. Experiments demonstrate that our lightweight ICAE, introducing about 1% additional parameters, effectively achieves $4\times$ context compression based on Llama, offering advantages in both improved latency and GPU memory cost during inference, and showing an interesting insight in memorization as well as potential for scalability. These promising results imply a novel perspective on the connection between working memory in cognitive science and representation learning in LLMs, revealing ICAE's significant implications in addressing the long context problem and suggesting further research in LLM context management. Our data, code and models are available at https://github.com/getao/icae.

Applications · Language, Speech and Dialog

Sirui Hong, Mingchen Zhuge, Jonathan Chen, Xiawu Zheng, Yuheng Cheng, Jinlin Wang, Ceyao Zhang, zili wang, Steven Yau, Zijuan Lin 等

Recently, remarkable progress has been made on automated problem solving through societies of agents based on large language models (LLMs). Previous LLM-based multi-agent systems can already solve simple dialogue tasks. More complex tasks, however, face challenges through logic inconsistencies due to cascading hallucinations caused by naively chaining LLMs. Here we introduce MetaGPT, an innovative meta-programming framework incorporating efficient human workflows into LLM-based multi-agent collaborations. MetaGPT encodes Standardized Operating Procedures (SOPs) into prompt sequences for more streamlined workflows, thus allowing agents with human-like domain expertise to verify intermediate results and reduce errors. MetaGPT utilizes an assembly line paradigm to assign diverse roles to various agents, efficiently breaking down complex tasks into subtasks involving many agents working together. On collaborative software engineering benchmarks, MetaGPT generates more coherent solutions than previous chat-based multi-agent systems.

Deep Learning · Large Language Models

Sirui Hong, Mingchen Zhuge, Jonathan Chen, Xiawu Zheng, Yuheng Cheng, Jinlin Wang, Ceyao Zhang, zili wang, Steven Yau, Zijuan Lin 等

Recently, remarkable progress has been made on automated problem solving through societies of agents based on large language models (LLMs). Previous LLM-based multi-agent systems can already solve simple dialogue tasks. More complex tasks, however, face challenges through logic inconsistencies due to cascading hallucinations caused by naively chaining LLMs. Here we introduce MetaGPT, an innovative meta-programming framework incorporating efficient human workflows into LLM-based multi-agent collaborations. MetaGPT encodes Standardized Operating Procedures (SOPs) into prompt sequences for more streamlined workflows, thus allowing agents with human-like domain expertise to verify intermediate results and reduce errors. MetaGPT utilizes an assembly line paradigm to assign diverse roles to various agents, efficiently breaking down complex tasks into subtasks involving many agents working together. On collaborative software engineering benchmarks, MetaGPT generates more coherent solutions than previous chat-based multi-agent systems.

Deep Learning · Large Language Models

Chujie Zheng, Hao Zhou, Fandong Meng, Jie Zhou, Minlie Huang

Multiple choice questions (MCQs) serve as a common yet important task format in the evaluation of large language models (LLMs). This work shows that modern LLMs are vulnerable to option position changes in MCQs due to their inherent “selection bias”, namely, they prefer to select specific option IDs as answers (like “Option A”). Through extensive empirical analyses with 20 LLMs on three benchmarks, we pinpoint that this behavioral bias primarily stems from LLMs’ token bias, where the model a priori assigns more probabilistic mass to specific option ID tokens (e.g., A/B/C/D) when predicting answers from the option IDs. To mitigate selection bias, we propose a label-free, inference-time debiasing method, called PriDe, which separates the model’s prior bias for option IDs from the overall prediction distribution. PriDe first estimates the prior by permutating option contents on a small number of test samples, and then applies the estimated prior to debias the remaining samples. We demonstrate that it achieves interpretable and transferable debiasing with high computational efficiency. We hope this work can draw broader research attention to the bias and robustness of modern LLMs.

Deep Learning · Large Language Models

Jing Xiong, Zixuan Li, Chuanyang Zheng, Zhijiang Guo, Yichun Yin, Enze Xie, Zhicheng YANG, Qingxing Cao, Haiming Wang, Xiongwei Han 等

Recent advances in natural language processing, primarily propelled by Large Language Models (LLMs), have showcased their remarkable capabilities grounded in in-context learning. A promising avenue for guiding LLMs in intricate reasoning tasks involves the utilization of intermediate reasoning steps within the Chain-of-Thought (CoT) paradigm. Nevertheless, the central challenge lies in the effective selection of exemplars for facilitating in-context learning. In this study, we introduce a framework that leverages Dual Queries and Low-rank approximation Re-ranking (DQ-LoRe) to automatically select exemplars for in-context learning. Dual Queries first query LLM to obtain LLM-generated knowledge such as CoT, then query the retriever to obtain the final exemplars via both question and the knowledge. Moreover, for the second query, LoRe employs dimensionality reduction techniques to refine exemplar selection, ensuring close alignment with the input question's knowledge. Through extensive experiments, we demonstrate that DQ-LoRe significantly outperforms prior state-of-the-art methods in the automatic selection of exemplars for GPT-4, enhancing performance from 92.5\% to 94.2\%. Our comprehensive analysis further reveals that DQ-LoRe consistently outperforms retrieval-based approaches in terms of both performance and adaptability, especially in scenarios characterized by distribution shifts. DQ-LoRe pushes the boundaries of in-context learning and opens up new avenues for addressing complex reasoning challenges.

Deep Learning · Graph Neural Networks

Xiangyu Dong, Xingyi Zhang, Sibo WANG

Graph-level anomaly detection has gained significant attention as it finds applications in various domains, such as cancer diagnosis and enzyme prediction. However, existing methods fail to capture the spectral properties of graph anomalies, resulting in unexplainable framework design and unsatisfying performance. In this paper, we re-investigate the spectral differences between anomalous and normal graphs. Our main observation shows a significant disparity in the accumulated spectral energy between these two classes. Moreover, we prove that the accumulated spectral energy of the graph signal can be represented by its Rayleigh Quotient, indicating that the Rayleigh Quotient is a driving factor behind the anomalous properties of graphs. Motivated by this, we propose Rayleigh Quotient Graph Neural Network (RQGNN), the first spectral GNN that explores the inherent spectral features of anomalous graphs for graph-level anomaly detection. Specifically, we introduce a novel framework with two components: the Rayleigh Quotient learning component (RQL) and Chebyshev Wavelet GNN with RQ-pooling (CWGNN-RQ). RQL explicitly captures the Rayleigh Quotient of graphs and CWGNN-RQ implicitly explores the spectral space of graphs. Extensive experiments on 10 real-world datasets show that RQGNN outperforms the best rival by 6.74% in Macro-F1 score and 1.44% in AUC, demonstrating the effectiveness of our framework. Our code is available at https://github.com/xydong127/RQGNN.

Reinforcement Learning · Batch/Offline

Ruizhe Shi, Yuyao Liu, Yanjie Ze, Simon Du, Huazhe Xu

Offline reinforcement learning (RL) aims to find a near-optimal policy using pre-collected datasets. Given recent advances in Large Language Models (LLMs) and their few-shot learning prowess, this paper introduces $\textbf{La}$nguage Models for $\textbf{Mo}$tion Control ($\textbf{LaMo}$), a general framework based on Decision Transformers to effectively use pre-trained Language Models (LMs) for offline RL. Our framework highlights four crucial components: (1) Initializing Decision Transformers with sequentially pre-trained LMs, (2) employing the LoRA fine-tuning method, in contrast to full-weight fine-tuning, to combine the pre-trained knowledge from LMs and in-domain knowledge effectively, (3) using the non-linear MLP transformation instead of linear projections, to generate embeddings, and (4) integrating an auxiliary language prediction loss during fine-tuning to stabilize the LMs and retain their original abilities on languages. Empirical results indicate $\textbf{LaMo}$ achieves state-of-the-art performance in sparse-reward tasks and closes the gap between value-based offline RL methods and decision transformers in dense-reward tasks. In particular, our method demonstrates superior performance in scenarios with limited data samples.

Deep Learning · Generative Models and Autoencoders

Yiyang Ma, Huan Yang, Wenhan Yang, Jianlong Fu, Jiaying Liu

Diffusion models, as a kind of powerful generative model, have given impressive results on image super-resolution (SR) tasks. However, due to the randomness introduced in the reverse process of diffusion models, the performances of diffusion-based SR models are fluctuating at every time of sampling, especially for samplers with few resampled steps. This inherent randomness of diffusion models results in ineffectiveness and instability, making it challenging for users to guarantee the quality of SR results. However, our work takes this randomness as an opportunity: fully analyzing and leveraging it leads to the construction of an effective plug-and-play sampling method that owns the potential to benefit a series of diffusion-based SR methods. More in detail, we propose to steadily sample high-quality SR images from pre-trained diffusion-based SR models by solving diffusion ordinary differential equations (diffusion ODEs) with optimal boundary conditions (BCs) and analyze the characteristics between the choices of BCs and their corresponding SR results. Our analysis shows the route to obtain an approximately optimal BC via an efficient exploration in the whole space. The quality of SR results sampled by the proposed method with fewer steps outperforms the quality of results sampled by current methods with randomness from the same pre-trained diffusion-based SR model, which means that our sampling method ''boosts'' current diffusion-based SR models without any additional training.

Applications · Chemistry and Drug Discovery

Bowen Gao, Yinjun JIA, Yuanle Mo, yuyan ni, Wei-Ying Ma, Zhi-Ming Ma, Yanyan Lan

Pocket representations play a vital role in various biomedical applications, such as druggability estimation, ligand affinity prediction, and de novo drug design. While existing geometric features and pretrained representations have demonstrated promising results, they usually treat pockets independent of ligands, neglecting the fundamental interactions between them. However, the limited pocket-ligand complex structures available in the PDB database (less than 100 thousand non-redundant pairs) hampers large-scale pretraining endeavors for interaction modeling. To address this constraint, we propose a novel pocket pretraining approach that leverages knowledge from high-resolution atomic protein structures, assisted by highly effective pretrained small molecule representations. By segmenting protein structures into drug-like fragments and their corresponding pockets, we obtain a reasonable simulation of ligand-receptor interactions, resulting in the generation of over 5 million complexes. Subsequently, the pocket encoder is trained in a contrastive manner to align with the representation of pseudo-ligand furnished by some pretrained small molecule encoders. Our method, named ProFSA, achieves state-of-the-art performance across various tasks, including pocket druggability prediction, pocket matching, and ligand binding affinity prediction. Notably, ProFSA surpasses other pretraining methods by a substantial margin. Moreover, our work opens up a new avenue for mitigating the scarcity of protein-ligand complex data through the utilization of high-quality and diverse protein structure databases.