Unveiling Molecular Secrets: An LLM-Augmented Linear Model for Explainable and Calibratable Molecular Property Prediction

Explainable molecular property prediction is essential for various scientific fields, such as drug discovery and material science. Despite delivering intrinsic explainability, linear models struggle with capturing complex, non-linear patterns. Large language models (LLMs), on the other hand, yield accurate predictions through powerful inference capabilities yet fail to provide chemically meaningful explanations for their predictions. This work proposes a novel framework, called MoleX, which leverages LLM knowledge to build a simple yet powerful linear model for accurate molecular property prediction with faithful explanations. The core of MoleX is to model complicated molecular structure-property relationships using a simple linear model, augmented by LLM knowledge and a crafted calibration strategy. Specifically, to extract the maximum amount of task-relevant knowledge from LLM embeddings, we employ information bottleneck-inspired fine-tuning and sparsity-inducing dimensionality reduction. These informative embeddings are then used to fit a linear model for explainable inference. Moreover, we introduce residual calibration to address prediction errors stemming from linear models' insufficient expressiveness of complex LLM embeddings, thus recovering the LLM's predictive power and boosting overall accuracy. Theoretically, we provide a mathematical foundation to justify MoleX's explainability. Extensive experiments demonstrate that MoleX outperforms existing methods in molecular property prediction, establishing a new milestone in predictive performance, explainability, and efficiency. In particular, MoleX enables CPU inference and accelerates large-scale dataset processing, achieving comparable performance 300x faster with 100,000 fewer parameters than LLMs. Additionally, the calibration improves model performance by up to 12.7% without compromising explainability.

Temporal Reasoning Transfer from Text to Video

Video Large Language Models (Video LLMs) have shown promising capabilities in video comprehension, yet they struggle with tracking temporal changes and reasoning about temporal relationships. While previous research attributed this limitation to the ineffective temporal encoding of visual inputs, our diagnostic study reveals that video representations contain sufficient information for even small probing classifiers to achieve perfect accuracy. Surprisingly, we find that the key bottleneck in Video LLMs' temporal reasoning capability stems from the underlying LLM's inherent difficulty with temporal concepts, as evidenced by poor performance on textual temporal question-answering tasks. Building on this discovery, we introduce the Textual Temporal reasoning Transfer (T3). T3 synthesizes diverse temporal reasoning tasks in pure text format from existing image-text datasets, addressing the scarcity of video samples with complex temporal scenarios. Remarkably, without using any video data, T3 enhances LongVA-7B's temporal understanding, yielding a 5.3 absolute accuracy improvement on the challenging TempCompass benchmark, which enables our model to outperform ShareGPT4Video-8B trained on 28,000 video samples. Additionally, the enhanced LongVA-7B model achieves competitive performance on comprehensive video benchmarks. For example, it achieves a 49.7 accuracy on the Temporal Reasoning task of Video-MME, surpassing powerful large-scale models such as InternVL-Chat-V1.5-20B and VILA1.5-40B. Further analysis reveals a strong correlation between textual and video temporal task performance, validating the efficacy of transferring temporal reasoning abilities from text to video domains.

Enhancing Data Quality through Self-learning on Imbalanced Financial Risk Data

In the financial risk domain, particularly in credit default prediction and fraud detection, accurate identification of high-risk class instances is paramount, as their occurrence can have significant economic implications. Although machine learning models have gained widespread adoption for risk prediction, their performance is often hindered by the scarcity and diversity of high-quality data. This limitation stems from factors in datasets such as small risk sample sizes, high labeling costs, and severe class imbalance, which impede the models' ability to learn effectively and accurately forecast critical events. This study investigates data pre-processing techniques to enhance existing financial risk datasets by introducing TriEnhance, a straightforward technique that entails: (1) generating synthetic samples specifically tailored to the minority class, (2) filtering using binary feedback to refine samples, and (3) self-learning with pseudo-labels. Our experiments across six benchmark datasets reveal the efficacy of TriEnhance, with a notable focus on improving minority class calibration, a key factor for developing more robust financial risk prediction systems.

Auxiliary-Loss-Free Load Balancing Strategy for Mixture-of-Experts

For Mixture-of-Experts (MoE) models, an unbalanced expert load will lead to routing collapse or increased computational overhead. Existing methods commonly employ an auxiliary loss to encourage load balance, but a large auxiliary loss will introduce non-negligible interference gradients into training and thus impair the model performance. In order to control load balance while not producing undesired gradients during training, we propose Loss-Free Balancing, featured by an auxiliary-loss-free load balancing strategy. To be specific, before the top-K routing decision, Loss-Free Balancing will first apply an expert-wise bias to the routing scores of each expert. By dynamically updating the bias of each expert according to its recent load, Loss-Free Balancing can consistently maintain a balanced distribution of expert load. In addition, since Loss-Free Balancing does not produce any interference gradients, it also elevates the upper bound of model performance gained from MoE training. We validate the performance of Loss-Free Balancing on MoE models with up to 3B parameters trained on up to 200B tokens. Experimental results show that Loss-Free Balancing achieves both better performance and better load balance compared with traditional auxiliary-loss-controlled load balancing strategies.

DeCo: Decoupling Token Compression from Semantic Abstraction in Multimodal Large Language Models

The visual projector, which bridges the vision and language modalities and facilitates cross-modal alignment, serves as a crucial component in MLLMs. However, measuring the effectiveness of projectors in vision-language alignment remains under-explored, which currently can only be inferred from the performance of MLLMs on downstream tasks. Motivated by the problem, this study examines the projector module by interpreting the vision-language semantic flow within MLLMs. Specifically, we trace back the semantic relevance flow from generated language tokens to raw visual encoder patches and the intermediate outputs produced by projectors. Our findings reveal that compressive projectors (e.g., QFormer), abstract visual patches into a limited set of semantic concepts, such as objects or attributes, resulting in a 'double abstraction' phenomenon. This involves a first visual semantic abstraction by the projector referring to pre-defined query tokens, and a second extraction by the LLM based on text instructions. The double abstraction is inefficient in training and will result in cumulative vision semantics deficiency. To mitigate this issue, we propose the key insight of 'Decouple Compression from Abstraction (DeCo), that is compressing the visual token number at the patch level by projectors and allowing the LLM to handle visual semantic abstraction entirely. Consequently, we adopt a simple compressor, i.e., 2D Adaptive Pooling, to downsample visual patches in a parameter-free manner. Empirical evaluation demonstrates that DeCo surpasses traditional compressive projectors regarding both performance and efficiency. It achieves performance gains of 0.9%, 7.1%, and 2.9% across the MLLM Benchmarks, Visual Localization, and Open-ended VQA tasks with fewer trainable parameters and faster convergence speed.

InstructAvatar: Text-Guided Emotion and Motion Control for Avatar Generation

Recent talking avatar generation models have made strides in achieving realistic and accurate lip synchronization with the audio, but often fall short in controlling and conveying detailed expressions and emotions of the avatar, making the generated video less vivid and controllable. In this paper, we propose a novel text-guided approach for generating emotionally expressive 2D avatars, offering fine-grained control, improved interactivity, and generalizability to the resulting video. Our framework, named InstructAvatar, leverages a natural language interface to control the emotion as well as the facial motion of avatars. Technically, we design an automatic annotation pipeline to construct an instruction-video paired training dataset, equipped with a novel two-branch diffusion-based generator to predict avatars with audio and text instructions at the same time. Experimental results demonstrate that InstructAvatar produces results that align well with both conditions, and outperforms existing methods in fine-grained emotion control, lip-sync quality, and naturalness. Our project page is https://wangyuchi369.github.io/InstructAvatar/.

LaDiC: Are Diffusion Models Really Inferior to Autoregressive Counterparts for Image-to-Text Generation?

Diffusion models have exhibited remarkable capabilities in text-to-image generation. However, their performance in image-to-text generation, specifically image captioning, has lagged behind Auto-Regressive (AR) models, casting doubt on their applicability for such tasks. In this work, we revisit diffusion models, highlighting their capacity for holistic context modeling and parallel decoding. With these benefits, diffusion models can alleviate the inherent limitations of AR methods, including their slow inference speed, error propagation, and unidirectional constraints. Furthermore, we identify the prior underperformance of diffusion models stemming from the absence of an effective latent space for image-text alignment, and the discrepancy between continuous diffusion processes and discrete textual data. In response, we introduce a novel architecture, LaDiC, which utilizes a split BERT to create a dedicated latent space for captions and integrates a regularization module to manage varying text lengths. Our framework also includes a diffuser for semantic image-to-text conversion and a Back&Refine technique to enhance token interactivity during inference. LaDiC achieves state-of-the-art performance for diffusion-based methods on the MS COCO dataset with 38.2 BLEU@4 and 126.2 CIDEr, demonstrating exceptional performance without pre-training or ancillary modules. This indicates strong competitiveness with AR models, revealing the previously untapped potential of diffusion models in image-to-text generation.

Towards Multimodal Video Paragraph Captioning Models Robust to Missing Modality

Video paragraph captioning (VPC) involves generating detailed narratives for long videos, utilizing supportive modalities such as speech and event boundaries. However, the existing models are constrained by the assumption of constant availability of a single auxiliary modality, which is impractical given the diversity and unpredictable nature of real-world scenarios. To this end, we propose a Missing-Resistant framework MR-VPC that effectively harnesses all available auxiliary inputs and maintains resilience even in the absence of certain modalities. Under this framework, we propose the Multimodal VPC (MVPC) architecture integrating video, speech, and event boundary inputs in a unified manner to process various auxiliary inputs. Moreover, to fortify the model against incomplete data, we introduce DropAM, a data augmentation strategy that randomly omits auxiliary inputs, paired with DistillAM, a regularization target that distills knowledge from teacher models trained on modality-complete data, enabling efficient learning in modality-deficient environments. Through exhaustive experimentation on YouCook2 and ActivityNet Captions, MR-VPC has proven to deliver superior performance on modality-complete and modality-missing test data. This work highlights the significance of developing resilient VPC models and paves the way for more adaptive, robust multimodal video understanding.

TempCompass: Do Video LLMs Really Understand Videos?

Recently, there is a surge in interest surrounding video large language models (Video LLMs). However, existing benchmarks fail to provide a comprehensive feedback on the temporal perception ability of Video LLMs. On the one hand, most of them are unable to distinguish between different temporal aspects (e.g., speed, direction) and thus cannot reflect the nuanced performance on these specific aspects. On the other hand, they are limited in the diversity of task formats (e.g., only multi-choice QA), which hinders the understanding of how temporal perception performance may vary across different types of tasks. Motivated by these two problems, we propose the \textbf{TempCompass} benchmark, which introduces a diversity of temporal aspects and task formats. To collect high-quality test data, we devise two novel strategies: (1) In video collection, we construct conflicting videos that share the same static content but differ in a specific temporal aspect, which prevents Video LLMs from leveraging single-frame bias or language priors. (2) To collect the task instructions, we propose a paradigm where humans first annotate meta-information for a video and then an LLM generates the instruction. We also design an LLM-based approach to automatically and accurately evaluate the responses from Video LLMs. Based on TempCompass, we comprehensively evaluate 8 state-of-the-art (SOTA) Video LLMs and 3 Image LLMs, and reveal the discerning fact that these models exhibit notably poor temporal perception ability. Our data will be available at \url{https://github.com/llyx97/TempCompass}.

Watch Out for Your Agents! Investigating Backdoor Threats to LLM-Based Agents

Leveraging the rapid development of Large Language Models LLMs, LLM-based agents have been developed to handle various real-world applications, including finance, healthcare, and shopping, etc. It is crucial to ensure the reliability and security of LLM-based agents during applications. However, the safety issues of LLM-based agents are currently under-explored. In this work, we take the first step to investigate one of the typical safety threats, backdoor attack, to LLM-based agents. We first formulate a general framework of agent backdoor attacks, then we present a thorough analysis on the different forms of agent backdoor attacks. Specifically, from the perspective of the final attacking outcomes, the attacker can either choose to manipulate the final output distribution, or only introduce malicious behavior in the intermediate reasoning process, while keeping the final output correct. Furthermore, the former category can be divided into two subcategories based on trigger locations: the backdoor trigger can be hidden either in the user query or in an intermediate observation returned by the external environment. We propose the corresponding data poisoning mechanisms to implement the above variations of agent backdoor attacks on two typical agent tasks, web shopping and tool utilization. Extensive experiments show that LLM-based agents suffer severely from backdoor attacks, indicating an urgent need for further research on the development of defenses against backdoor attacks on LLM-based agents. Warning: This paper may contain biased content.