Rethinking the generalization of drug target affinity prediction algorithms via similarity aware evaluation

Drug-target binding affinity prediction is a fundamental task for drug discovery. It has been extensively explored in literature and promising results are reported. However, in this paper, we demonstrate that the results may be misleading and cannot be well generalized to real practice. The core observation is that the canonical randomized split of a test set in conventional evaluation leaves the test set dominated by samples with high similarity to the training set. The performance of models is severely degraded on samples with lower similarity to the training set but the drawback is highly overlooked in current evaluation. As a result, the performance can hardly be trusted when the model meets low-similarity samples in real practice. To address this problem, we propose a framework of similarity aware evaluation in which a novel split methodology is proposed to adapt to any desired distribution. This is achieved by a formulation of optimization problems which are approximately and efficiently solved by gradient descent. We perform extensive experiments across five representative methods in four datasets for two typical target evaluations and compare them with various counterpart methods. Results demonstrate that the proposed split methodology can significantly better fit desired distributions and guide the development of models. Code is released at https://github.com/Amshoreline/SAE/tree/main.

Breaking the Memory Barrier: Near Infinite Batch Size Scaling for Contrastive Loss

Contrastive loss is a powerful approach for representation learning, where larger batch sizes enhance performance by providing more negative samples to better distinguish between similar and dissimilar data. However, scaling batch sizes is constrained by the quadratic growth in GPU memory consumption, primarily due to the full instantiation of the similarity matrix. To address this, we propose a tile-based computation strategy that partitions the contrastive loss calculation into arbitrary small blocks, avoiding full materialization of the similarity matrix. Furthermore, we introduce a multi-level tiling strategy to leverage the hierarchical structure of distributed systems, employing ring-based communication at the GPU level to optimize synchronization and fused kernels at the CUDA core level to reduce I/O overhead. Experimental results show that the proposed method scales batch sizes to unprecedented levels. For instance, it enables contrastive training of a CLIP-ViT-L/14 model with a batch size of 4M or 12M using 8 or 32 A800 80GB without sacrificing any accuracy. Compared to SOTA memory-efficient solutions, it achieves a two-order-of-magnitude reduction in memory while maintaining comparable speed. The code will be made publicly available.

GalleryGPT: Analyzing Paintings with Large Multimodal Models

Artwork analysis is important and fundamental skill for art appreciation, which could enrich personal aesthetic sensibility and facilitate the critical thinking ability. Understanding artworks is challenging due to its subjective nature, diverse interpretations, and complex visual elements, requiring expertise in art history, cultural background, and aesthetic theory. However, limited by the data collection and model ability, previous works for automatically analyzing artworks mainly focus on classification, retrieval, and other simple tasks, which is far from the goal of AI. To facilitate the research progress, in this paper, we step further to compose comprehensive analysis inspired by the remarkable perception and generation ability of large multimodal models. Specifically, we first propose a task of composing paragraph analysis for artworks, i.e., painting in this paper, only focusing on visual characteristics to formulate more comprehensive understanding of artworks. To support the research on formal analysis, we collect a large dataset PaintingForm, with about 19k painting images and 50k analysis paragraphs. We further introduce a superior large multimodal model for painting analysis composing, dubbed GalleryGPT, which is slightly modified and fine-tuned based on LLaVA architecture leveraging our collected data. We conduct formal analysis generation and zero-shot experiments across several datasets to assess the capacity of our model. The results show remarkable performance improvements comparing with powerful baseline LMMs, demonstrating its superb ability of art analysis and generalization. \textcolor{blue}{The codes and model are available at: https://github.com/steven640pixel/GalleryGPT.

SeaLLMs 3: Open Foundation and Chat Multilingual Large Language Models for Southeast Asian Languages

Large Language Models (LLMs) have shown remarkable abilities across various tasks, yet their development has predominantly centered on high-resource languages like English and Chinese, leaving low-resource languages underserved. To address this disparity, we present SeaLLMs 3, the latest iteration of the SeaLLMs model family, tailored for Southeast Asian languages. This region, characterized by its rich linguistic diversity, has lacked adequate language technology support. SeaLLMs 3 aims to bridge this gap by covering a comprehensive range of languages spoken in this region, including English, Chinese, Indonesian, Vietnamese, Thai, Tagalog, Malay, Burmese, Khmer, Lao, Tamil, and Javanese. Leveraging efficient language enhancement techniques and a specially constructed instruction tuning dataset, SeaLLMs 3 significantly reduces training costs while maintaining high performance and versatility. Our model excels in tasks such as world knowledge, mathematical reasoning, translation, and instruction following, achieving state-of-the-art performance among similarly sized models. Additionally, we prioritized safety and reliability by addressing both general and culture-specific considerations and incorporated mechanisms to reduce hallucinations. This work underscores the importance of inclusive AI, showing that advanced LLM capabilities can benefit underserved linguistic and cultural communities.

InstructAV: Instruction Fine-tuning Large Language Models for Authorship Verification

Large Language Models (LLMs) have demonstrated remarkable proficiency in a wide range of NLP tasks. However, when it comes to authorship verification (AV) tasks, which involve determining whether two given texts share the same authorship, even advanced models like ChatGPT exhibit notable limitations. This paper introduces a novel approach, termed InstructAV, for authorship verification. This approach utilizes LLMs in conjunction with a parameter-efficient fine-tuning (PEFT) method to simultaneously improve accuracy and explainability. The distinctiveness of InstructAV lies in its ability to align classification decisions with transparent and understandable explanations, representing a significant progression in the field of authorship verification. Through comprehensive experiments conducted across various datasets, InstructAV demonstrates its state-of-the-art performance on the AV task, offering high classification accuracy coupled with enhanced explanation reliability.

Math-LLaVA: Bootstrapping Mathematical Reasoning for Multimodal Large Language Models

Large language models (LLMs) have demonstrated impressive reasoning capabilities, particularly in textual mathematical problem-solving. However, existing open-source image instruction fine-tuning datasets, containing limited question-answer pairs per image, do not fully exploit visual information to enhance the multimodal mathematical reasoning capabilities of Multimodal LLMs (MLLMs). To bridge this gap, we address the lack of high-quality, diverse multimodal mathematical datasets by collecting 40K high-quality images with question-answer pairs from 24 existing datasets and synthesizing 320K new pairs, creating the MathV360K dataset, which enhances both the breadth and depth of multimodal mathematical questions. We introduce Math-LLaVA, a LLaVA-1.5-based model fine-tuned with MathV360K. This novel approach significantly improves the multimodal mathematical reasoning capabilities of LLaVA-1.5, achieving a 19-point increase and comparable performance to GPT-4V on MathVista's minitest split. Furthermore, Math-LLaVA demonstrates enhanced generalizability, showing substantial improvements on the MMMU benchmark. Our research highlights the importance of dataset diversity and synthesis in advancing MLLMs' mathematical reasoning abilities. The code and data are available at: \url{https://github.com/HZQ950419/Math-LLaVA}.

All in a Single Image: Large Multimodal Models are In-Image Learners

This paper introduces a new in-context learning (ICL) mechanism called In-Image Learning (I$^2$L) that combines demonstration examples, visual cues, and instructions into a single image to enhance the capabilities of GPT-4V. Unlike previous approaches that rely on converting images to text or incorporating visual input into language models, I$^2$L consolidates all information into one image and primarily leverages image processing, understanding, and reasoning abilities. This has several advantages: it avoids inaccurate textual descriptions of complex images, provides flexibility in positioning demonstration examples, reduces the input burden, and avoids exceeding input limits by eliminating the need for multiple images and lengthy text. To further combine the strengths of different ICL methods, we introduce an automatic strategy to select the appropriate ICL method for a data example in a given task. We conducted experiments on MathVista and Hallusionbench to test the effectiveness of I$^2$L in complex multimodal reasoning tasks and mitigating language hallucination and visual illusion. Additionally, we explored the impact of image resolution, the number of demonstration examples, and their positions on the effectiveness of I$^2$L. Our code is publicly available at https://github.com/AGI-Edgerunners/IIL.

LLM-Based Agent Society Investigation: Collaboration and Confrontation in Avalon Gameplay

This paper aims to investigate the open research problem of uncovering the social behaviors of LLM-based agents. To achieve this goal, we adopt Avalon, a representative communication game, as the environment and use system prompts to guide LLM agents to play the game. While previous studies have conducted preliminary investigations into gameplay with LLM agents, there lacks research on their social behaviors. In this paper, we present a novel framework designed to seamlessly adapt to Avalon gameplay. The core of our proposed framework is a multi-agent system that enables efficient communication and interaction among agents. We evaluate the performance of our framework based on metrics from two perspectives: winning the game and analyzing the social behaviors of LLM agents. Our results demonstrate the effectiveness of our framework in generating adaptive and intelligent agents and highlight the potential of LLM-based agents in addressing the challenges associated with dynamic social environment interaction. By analyzing the social behaviors of LLM agents from the aspects of both collaboration and confrontation, we provide insights into the research and applications of this domain.

Who Wrote it and Why? Prompting Large-Language Models for Authorship Verification

Authorship verification (AV) is a fundamental task in natural language processing (NLP) and computational linguistics, with applications in forensic analysis, plagiarism detection, and identification of deceptive content. Existing AV techniques, including traditional stylometric and deep learning approaches, face limitations in terms of data requirements and lack of explainability. To address these limitations, this paper proposes PromptAV, a novel technique that leverages Large-Language Models (LLMs) for AV by providing step-by-step stylometric explanation prompts. PromptAV outperforms state-of-the-art baselines, operates effectively with limited training data, and enhances interpretability through intuitive explanations, showcasing its potential as an effective and interpretable solution for the AV task.

Dynamic Spectrum Mixer for Visual Recognition

Recently, MLP-based vision backbones have achieved promising performance in several visual recognition tasks. However, the existing MLP-based methods directly aggregate tokens with static weights, leaving the adaptability to different images untouched. Moreover, Recent research demonstrates that MLP-Transformer is great at creating long-range dependencies but ineffective at catching high frequencies that primarily transmit local information, which prevents it from applying to the downstream dense prediction tasks, such as semantic segmentation. To address these challenges, we propose a content-adaptive yet computationally efficient structure, dubbed Dynamic Spectrum Mixer (DSM). The DSM represents token interactions in the frequency domain by employing the Discrete Cosine Transform, which can learn long-term spatial dependencies with log-linear complexity. Furthermore, a dynamic spectrum weight generation layer is proposed as the spectrum bands selector, which could emphasize the informative frequency bands while diminishing others. To this end, the technique can efficiently learn detailed features from visual input that contains both high- and low-frequency information. Extensive experiments show that DSM is a powerful and adaptable backbone for a range of visual recognition tasks. Particularly, DSM outperforms previous transformer-based and MLP-based models, on image classification, object detection, and semantic segmentation tasks, such as 83.8 \% top-1 accuracy on ImageNet, and 49.9 \% mIoU on ADE20K.