MolTC: Towards Molecular Relational Modeling In Language Models

Molecular Relational Learning (MRL), aiming to understand interactions between molecular pairs, plays a pivotal role in advancing biochemical research. Recently, the adoption of large language models (LLMs), known for their vast knowledge repositories and advanced logical inference capabilities, has emerged as a promising way for efficient and effective MRL. Despite their potential, these methods predominantly rely on the textual data, thus not fully harnessing the wealth of structural information inherent in molecular graphs. Moreover, the absence of a unified framework exacerbates the issue of information underutilization, as it hinders the sharing of interaction mechanism learned across diverse datasets. To address these challenges, this work proposes a novel LLM-based multi-modal framework for Molecular inTeraction prediction following Chain-of-Thought (CoT) theory, termed MolTC, which effectively integrate graphical information of two molecules in pair. For achieving a unified MRL, MolTC innovatively develops a dynamic parameter-sharing strategy for cross-dataset information sharing. Moreover, to train MolTC efficiently, we introduce a Multi-hierarchical CoT concept to refine its training paradigm, and conduct a comprehensive Molecular Interactive Instructions dataset for the development of biochemical LLMs involving MRL. Our experiments, conducted across various datasets involving over 4,000,000 molecular pairs, exhibit the superiority of our method over current GNN and LLM-based baselines. Code is available at https://github.com/MangoKiller/MolTC.

InfLLM: Unveiling the Intrinsic Capacity of LLMs for Understanding Extremely Long Sequences with Training-Free Memory

Large language models (LLMs) have emerged as a cornerstone in real-world applications with lengthy streaming inputs, such as LLM-driven agents. However, existing LLMs, pre-trained on sequences with restricted maximum length, cannot generalize to longer sequences due to the out-of-domain and distraction issues. To alleviate these issues, existing efforts employ sliding attention windows and discard distant tokens to achieve the processing of extremely long sequences. Unfortunately, these approaches inevitably fail to capture long-distance dependencies within sequences to deeply understand semantics. This paper introduces a training-free memory-based method, InfLLM, to unveil the intrinsic ability of LLMs to process streaming long sequences. Specifically, InfLLM stores distant contexts into additional memory units and employs an efficient mechanism to lookup token-relevant units for attention computation. Thereby, InfLLM allows LLMs to efficiently process long sequences while maintaining the ability to capture long-distance dependencies. Without any training, InfLLM enables LLMs pre-trained on sequences of a few thousand tokens to achieve superior performance than competitive baselines continually training these LLMs on long sequences. Even when the sequence length is scaled to $1,024$K, InfLLM still effectively captures long-distance dependencies.

UltraLink: An Open-Source Knowledge-Enhanced Multilingual Supervised Fine-tuning Dataset

Open-source large language models (LLMs) have gained significant strength across diverse fields. Nevertheless, the majority of studies primarily concentrate on English, with only limited exploration into the realm of multilingual supervised fine-tuning. In this work, we therefore construct an open-source multilingual supervised fine-tuning dataset. Different from previous works that simply translate English instructions, we consider both the language-specific and language-agnostic abilities of LLMs. For language-specific abilities, we introduce a knowledge-grounded data augmentation approach to elicit more culture-specific knowledge of LLMs, improving their ability to serve users from different countries. For language-agnostic abilities, we find through experiments that modern LLMs exhibit strong cross-lingual transfer capabilities, thus repeatedly learning identical content in various languages is not necessary. Consequently, we can substantially prune the language-agnostic SFT data without any performance degradation, making the SFT process more efficient. The resulting UltraLink dataset comprises approximately 1 million samples across five languages, and the proposed data construction method can also be easily extended to other languages. UltraLink-LM, which is trained on UltraLink, outperforms several representative baselines across many tasks.

ReLU$^2$ Wins: Discovering Efficient Activation Functions for Sparse LLMs

Sparse computation offers a compelling solution for the inference of Large Language Models (LLMs) in low-resource scenarios by dynamically skipping the computation of inactive neurons. While traditional approaches focus on ReLU-based LLMs, leveraging zeros in activation values, we broaden the scope of sparse LLMs beyond zero activation values. We introduce a general method that defines neuron activation through neuron output magnitudes and a tailored magnitude threshold, demonstrating that non-ReLU LLMs also exhibit sparse activation. To find the most efficient activation function for sparse computation, we propose a systematic framework to examine the sparsity of LLMs from three aspects: the trade-off between sparsity and performance, the predictivity of sparsity, and the hardware affinity. We conduct thorough experiments on LLMs utilizing different activation functions, including ReLU, SwiGLU, ReGLU, and ReLU$^2$. The results indicate that models employing ReLU$^2$ excel across all three evaluation aspects, highlighting its potential as an efficient activation function for sparse LLMs. We will release the code to facilitate future research.

UniMem: Towards a Unified View of Long-Context Large Language Models

Long-context processing is a critical ability that constrains the applicability of large language models. Although there exist various methods devoted to enhancing the long-context processing ability of large language models (LLMs), they are developed in an isolated manner and lack systematic analysis and integration of their strengths, hindering further developments. In this paper, we introduce UniMem, a unified framework that reformulates existing long-context methods from the view of memory augmentation of LLMs. UniMem is characterized by four key dimensions: Memory Management, Memory Writing, Memory Reading, and Memory Injection, providing a systematic theory for understanding various long-context methods. We reformulate 16 existing methods based on UniMem and analyze four representative methods: Transformer-XL, Memorizing Transformer, RMT, and Longformer into equivalent UniMem forms to reveal their design principles and strengths. Based on these analyses, we propose UniMix, an innovative approach that integrates the strengths of these algorithms. Experimental results show that UniMix achieves superior performance in handling long contexts with significantly lower perplexity than baselines.

Investigate-Consolidate-Exploit: A General Strategy for Inter-Task Agent Self-Evolution

This paper introduces Investigate-Consolidate-Exploit (ICE), a novel strategy for enhancing the adaptability and flexibility of AI agents through inter-task self-evolution. Unlike existing methods focused on intra-task learning, ICE promotes the transfer of knowledge between tasks for genuine self-evolution, similar to human experience learning. The strategy dynamically investigates planning and execution trajectories, consolidates them into simplified workflows and pipelines, and exploits them for improved task execution. Our experiments on the XAgent framework demonstrate ICE's effectiveness, reducing API calls by as much as 80% and significantly decreasing the demand for the model's capability. Specifically, when combined with GPT-3.5, ICE's performance matches that of raw GPT-4 across various agent tasks. We argue that this self-evolution approach represents a paradigm shift in agent design, contributing to a more robust AI community and ecosystem, and moving a step closer to full autonomy.

Towards 3D Molecule-Text Interpretation in Language Models

Language Models (LMs) have greatly influenced diverse domains. However, their inherent limitation in comprehending 3D molecular structures has considerably constrained their potential in the biomolecular domain. To bridge this gap, we focus on 3D molecule-text interpretation, and propose 3D-MoLM: 3D-Molecular Language Modeling. Specifically, 3D-MoLM enables an LM to interpret and analyze 3D molecules by equipping the LM with a 3D molecular encoder. This integration is achieved by a 3D molecule-text projector, bridging the 3D molecular encoder's representation space and the LM's input space. Moreover, to enhance 3D-MoLM's ability of cross-modal molecular understanding and instruction following, we meticulously curated a 3D molecule-centric instruction tuning dataset -- 3D-MoIT. Through 3D molecule-text alignment and 3D molecule-centric instruction tuning, 3D-MoLM establishes an integration of 3D molecular encoder and LM. It significantly surpasses existing baselines on downstream tasks, including molecule-text retrieval, molecule captioning, and more challenging open-text molecular QA tasks, especially focusing on 3D-dependent properties.

DebugBench: Evaluating Debugging Capability of Large Language Models

Large Language Models (LLMs) have demonstrated exceptional coding capability. However, as another critical component of programming proficiency, the debugging capability of LLMs remains relatively unexplored. Previous evaluations of LLMs' debugging ability are significantly limited by the risk of data leakage, the scale of the dataset, and the variety of tested bugs. To overcome these deficiencies, we introduce `DebugBench', an LLM debugging benchmark consisting of 4,253 instances. It covers four major bug categories and 18 minor types in C++, Java, and Python. To construct DebugBench, we collect code snippets from the LeetCode community, implant bugs into source data with GPT-4, and assure rigorous quality checks. We evaluate two commercial and three open-source models in a zero-shot scenario. We find that (1) while closed-source models like GPT-4 exhibit inferior debugging performance compared to humans, open-source models such as Code Llama fail to attain any pass rate scores; (2) the complexity of debugging notably fluctuates depending on the bug category; (3) incorporating runtime feedback has a clear impact on debugging performance which is not always helpful. As an extension, we also compare LLM debugging and code generation, revealing a strong correlation between them for closed-source models. These findings will benefit the development of LLMs in debugging.

Experiential Co-Learning of Software-Developing Agents

Recent advancements in large language models (LLMs) have brought significant changes to various domains, especially through LLM-driven autonomous agents. These agents are now capable of collaborating seamlessly, splitting tasks and enhancing accuracy, thus minimizing the need for human involvement. However, these agents often approach a diverse range of tasks in isolation, without benefiting from past experiences. This isolation can lead to repeated mistakes and inefficient trials in task solving. To this end, this paper introduces Experiential Co-Learning, a novel framework in which instructor and assistant agents gather shortcut-oriented experiences from their historical trajectories and use these past experiences for mutual reasoning. This paradigm, enriched with previous experiences, equips agents to more effectively address unseen tasks.