Instruction-Based Molecular Graph Generation with Unified Text-Graph Diffusion Model

Recent advancements in computational chemistry have increasingly focused on synthesizing molecules based on textual instructions. Integrating graph generation with these instructions is complex, leading most current methods to use molecular sequences with pre-trained large language models. In response to this challenge, we propose a novel framework, named $\textbf{UTGDiff (Unified Text-Graph Diffusion Model)}$, which utilizes language models for discrete graph diffusion to generate molecular graphs from instructions. UTGDiff features a unified text-graph transformer as the denoising network, derived from pre-trained language models and minimally modified to process graph data through attention bias. Our experimental results demonstrate that UTGDiff consistently outperforms sequence-based baselines in tasks involving instruction-based molecule generation and editing, achieving superior performance with fewer parameters given an equivalent level of pretraining corpus. Our code is availble at https://github.com/ran1812/UTGDiff.

Token Compensator: Altering Inference Cost of Vision Transformer without Re-Tuning

Token compression expedites the training and inference of Vision Transformers (ViTs) by reducing the number of the redundant tokens, e.g., pruning inattentive tokens or merging similar tokens. However, when applied to downstream tasks, these approaches suffer from significant performance drop when the compression degrees are mismatched between training and inference stages, which limits the application of token compression on off-the-shelf trained models. In this paper, we propose a model arithmetic framework to decouple the compression degrees between the two stages. In advance, we additionally perform a fast parameter-efficient self-distillation stage on the pre-trained models to obtain a small plugin, called Token Compensator (ToCom), which describes the gap between models across different compression degrees. During inference, ToCom can be directly inserted into any downstream off-the-shelf models with any mismatched training and inference compression degrees to acquire universal performance improvements without further training. Experiments on over 20 downstream tasks demonstrate the effectiveness of our framework. On CIFAR100, fine-grained visual classification, and VTAB-1k, ToCom can yield up to a maximum improvement of 2.3%, 1.5%, and 2.0% in the average performance of DeiT-B, respectively. Code: https://github.com/JieShibo/ToCom

Memory-Space Visual Prompting for Efficient Vision-Language Fine-Tuning

Current solutions for efficiently constructing large vision-language (VL) models follow a two-step paradigm: projecting the output of pre-trained vision encoders to the input space of pre-trained language models as visual prompts; and then transferring the models to downstream VL tasks via end-to-end parameter-efficient fine-tuning (PEFT). However, this paradigm still exhibits inefficiency since it significantly increases the input length of the language models. In this paper, in contrast to integrating visual prompts into inputs, we regard visual prompts as additional knowledge that facilitates language models in addressing tasks associated with visual information. Motivated by the finding that Feed-Forward Network (FFN) of language models acts as "key-value memory", we introduce a novel approach termed memory-space visual prompting (MemVP), wherein visual prompts are concatenated with the weights of FFN for visual knowledge injection. Experimental results across various VL tasks and language models reveal that MemVP significantly reduces the training time and inference latency of the finetuned VL models and surpasses the performance of previous PEFT methods. Code: https://github.com/JieShibo/MemVP

Empowering Large Language Model Agents through Action Learning

Large Language Model (LLM) Agents have recently garnered increasing interest yet they are limited in their ability to learn from trial and error, a key element of intelligent behavior. In this work, we argue that the capacity to learn new actions from experience is fundamental to the advancement of learning in LLM agents. While humans naturally expand their action spaces and develop skills through experiential learning, LLM agents typically operate within fixed action spaces, limiting their potential for growth. To address these challenges, our study explores open-action learning for language agents. We introduce a framework LearnAct with an iterative learning strategy to create and improve actions in the form of Python functions. In each iteration, LLM revises and updates the currently available actions based on the errors identified in unsuccessful training tasks, thereby enhancing action effectiveness. Our experimental evaluations across Robotic Planning and Alfworld environments reveal that after learning on a few training task instances, our approach to open-action learning markedly improves agent performance for the type of task (by 32 percent in AlfWorld compared to ReAct+Reflexion, for instance) highlighting the importance of experiential action learning in the development of more intelligent LLM agents.

Revisiting the Parameter Efficiency of Adapters from the Perspective of Precision Redundancy

Current state-of-the-art results in computer vision depend in part on fine-tuning large pre-trained vision models. However, with the exponential growth of model sizes, the conventional full fine-tuning, which needs to store a individual network copy for each tasks, leads to increasingly huge storage and transmission overhead. Adapter-based Parameter-Efficient Tuning (PET) methods address this challenge by tuning lightweight adapters inserted into the frozen pre-trained models. In this paper, we investigate how to make adapters even more efficient, reaching a new minimum size required to store a task-specific fine-tuned network. Inspired by the observation that the parameters of adapters converge at flat local minima, we find that adapters are resistant to noise in parameter space, which means they are also resistant to low numerical precision. To train low-precision adapters, we propose a computational-efficient quantization method which minimizes the quantization error. Through extensive experiments, we find that low-precision adapters exhibit minimal performance degradation, and even 1-bit precision is sufficient for adapters. The experimental results demonstrate that 1-bit adapters outperform all other PET methods on both the VTAB-1K benchmark and few-shot FGVC tasks, while requiring the smallest storage size. Our findings show, for the first time, the significant potential of quantization techniques in PET, providing a general solution to enhance the parameter efficiency of adapter-based PET methods. Code: https://github.com/JieShibo/PETL-ViT

Dual-Alignment Pre-training for Cross-lingual Sentence Embedding

Recent studies have shown that dual encoder models trained with the sentence-level translation ranking task are effective methods for cross-lingual sentence embedding. However, our research indicates that token-level alignment is also crucial in multilingual scenarios, which has not been fully explored previously. Based on our findings, we propose a dual-alignment pre-training (DAP) framework for cross-lingual sentence embedding that incorporates both sentence-level and token-level alignment. To achieve this, we introduce a novel representation translation learning (RTL) task, where the model learns to use one-side contextualized token representation to reconstruct its translation counterpart. This reconstruction objective encourages the model to embed translation information into the token representation. Compared to other token-level alignment methods such as translation language modeling, RTL is more suitable for dual encoder architectures and is computationally efficient. Extensive experiments on three sentence-level cross-lingual benchmarks demonstrate that our approach can significantly improve sentence embedding. Our code is available at https://github.com/ChillingDream/DAP.

Masked Image Modeling with Local Multi-Scale Reconstruction

Masked Image Modeling (MIM) achieves outstanding success in self-supervised representation learning. Unfortunately, MIM models typically have huge computational burden and slow learning process, which is an inevitable obstacle for their industrial applications. Although the lower layers play the key role in MIM, existing MIM models conduct reconstruction task only at the top layer of encoder. The lower layers are not explicitly guided and the interaction among their patches is only used for calculating new activations. Considering the reconstruction task requires non-trivial inter-patch interactions to reason target signals, we apply it to multiple local layers including lower and upper layers. Further, since the multiple layers expect to learn the information of different scales, we design local multi-scale reconstruction, where the lower and upper layers reconstruct fine-scale and coarse-scale supervision signals respectively. This design not only accelerates the representation learning process by explicitly guiding multiple layers, but also facilitates multi-scale semantical understanding to the input. Extensive experiments show that with significantly less pre-training burden, our model achieves comparable or better performance on classification, detection and segmentation tasks than existing MIM models.

Are More Layers Beneficial to Graph Transformers?

Despite that going deep has proven successful in many neural architectures, the existing graph transformers are relatively shallow. In this work, we explore whether more layers are beneficial to graph transformers, and find that current graph transformers suffer from the bottleneck of improving performance by increasing depth. Our further analysis reveals the reason is that deep graph transformers are limited by the vanishing capacity of global attention, restricting the graph transformer from focusing on the critical substructure and obtaining expressive features. To this end, we propose a novel graph transformer model named DeepGraph that explicitly employs substructure tokens in the encoded representation, and applies local attention on related nodes to obtain substructure based attention encoding. Our model enhances the ability of the global attention to focus on substructures and promotes the expressiveness of the representations, addressing the limitation of self-attention as the graph transformer deepens. Experiments show that our method unblocks the depth limitation of graph transformers and results in state-of-the-art performance across various graph benchmarks with deeper models.

Detachedly Learn a Classifier for Class-Incremental Learning

In continual learning, model needs to continually learn a feature extractor and classifier on a sequence of tasks. This paper focuses on how to learn a classifier based on a pretrained feature extractor under continual learning setting. We present an probabilistic analysis that the failure of vanilla experience replay (ER) comes from unnecessary re-learning of previous tasks and incompetence to distinguish current task from the previous ones, which is the cause of knowledge degradation and prediction bias. To overcome these weaknesses, we propose a novel replay strategy task-aware experience replay. It rebalances the replay loss and detaches classifier weight for the old tasks from the update process, by which the previous knowledge is kept intact and the overfitting on episodic memory is alleviated. Experimental results show our method outperforms current state-of-the-art methods.

FacT: Factor-Tuning for Lightweight Adaptation on Vision Transformer

Recent work has explored the potential to adapt a pre-trained vision transformer (ViT) by updating only a few parameters so as to improve storage efficiency, called parameter-efficient transfer learning (PETL). Current PETL methods have shown that by tuning only 0.5% of the parameters, ViT can be adapted to downstream tasks with even better performance than full fine-tuning. In this paper, we aim to further promote the efficiency of PETL to meet the extreme storage constraint in real-world applications. To this end, we propose a tensorization-decomposition framework to store the weight increments, in which the weights of each ViT are tensorized into a single 3D tensor, and their increments are then decomposed into lightweight factors. In the fine-tuning process, only the factors need to be updated and stored, termed Factor-Tuning (FacT). On VTAB-1K benchmark, our method performs on par with NOAH, the state-of-the-art PETL method, while being 5x more parameter-efficient. We also present a tiny version that only uses 8K (0.01% of ViT's parameters) trainable parameters but outperforms full fine-tuning and many other PETL methods such as VPT and BitFit. In few-shot settings, FacT also beats all PETL baselines using the fewest parameters, demonstrating its strong capability in the low-data regime.