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Text-guided molecule generation is a task where molecules are generated to match specific textual descriptions. Recently, most existing SMILES-based molecule generation methods rely on an autoregressive architecture. In this work, we propose the Text-Guided Molecule Generation with Diffusion Language Model (TGM-DLM), a novel approach that leverages diffusion models to address the limitations of autoregressive methods. TGM-DLM updates token embeddings within the SMILES string collectively and iteratively, using a two-phase diffusion generation process. The first phase optimizes embeddings from random noise, guided by the text description, while the second phase corrects invalid SMILES strings to form valid molecular representations. We demonstrate that TGM-DLM outperforms MolT5-Base, an autoregressive model, without the need for additional data resources. Our findings underscore the remarkable effectiveness of TGM-DLM in generating coherent and precise molecules with specific properties, opening new avenues in drug discovery and related scientific domains. Code will be released at: //github.com/Deno-V/tgm-dlm.

The programming skill is one crucial ability for Large Language Models (LLMs), necessitating a deep understanding of programming languages (PLs) and their correlation with natural languages (NLs). We examine the impact of pre-training data on code-focused LLMs' performance by assessing the comment density as a measure of PL-NL alignment. Given the scarcity of code-comment aligned data in pre-training corpora, we introduce a novel data augmentation method that generates comments for existing code, coupled with a data filtering strategy that filters out code data poorly correlated with natural language. We conducted experiments on three code-focused LLMs and observed consistent improvements in performance on two widely-used programming skill benchmarks. Notably, the model trained on the augmented data outperformed both the model used for generating comments and the model further trained on the data without augmentation.

Fine-tuning is often necessary to enhance the adaptability of Large Language Models (LLM) to downstream tasks. Nonetheless, the process of updating billions of parameters demands significant computational resources and training time, which poses a substantial obstacle to the widespread application of large-scale models in various scenarios. To address this issue, Parameter-Efficient Fine-Tuning (PEFT) has emerged as a prominent paradigm in recent research. However, current PEFT approaches that employ a limited set of global parameters (such as LoRA, which adds low-rank approximation matrices to all weights) face challenges in flexibly combining different computational modules in downstream tasks. In this work, we introduce a novel PEFT method: MoELoRA. We consider LoRA as Mixture of Experts (MoE), and to mitigate the random routing phenomenon observed in MoE, we propose the utilization of contrastive learning to encourage experts to learn distinct features. We conducted experiments on 11 tasks in math reasoning and common-sense reasoning benchmarks. With the same number of parameters, our approach outperforms LoRA significantly. In math reasoning, MoELoRA achieved an average performance that was 4.2% higher than LoRA, and demonstrated competitive performance compared to the 175B GPT-3.5 on several benchmarks.

Click-through rate (CTR) prediction has become increasingly indispensable for various Internet applications. Traditional CTR models convert the multi-field categorical data into ID features via one-hot encoding, and extract the collaborative signals among features. Such a paradigm suffers from the problem of semantic information loss. Another line of research explores the potential of pretrained language models (PLMs) for CTR prediction by converting input data into textual sentences through hard prompt templates. Although semantic signals are preserved, they generally fail to capture the collaborative information (e.g., feature interactions, pure ID features), not to mention the unacceptable inference overhead brought by the huge model size. In this paper, we aim to model both the semantic knowledge and collaborative knowledge for accurate CTR estimation, and meanwhile address the inference inefficiency issue. To benefit from both worlds and close their gaps, we propose a novel model-agnostic framework (i.e., ClickPrompt), where we incorporate CTR models to generate interaction-aware soft prompts for PLMs. We design a prompt-augmented masked language modeling (PA-MLM) pretraining task, where PLM has to recover the masked tokens based on the language context, as well as the soft prompts generated by CTR model. The collaborative and semantic knowledge from ID and textual features would be explicitly aligned and interacted via the prompt interface. Then, we can either tune the CTR model with PLM for superior performance, or solely tune the CTR model without PLM for inference efficiency. Experiments on four real-world datasets validate the effectiveness of ClickPrompt compared with existing baselines.

Generative Artificial Intelligence (AI) has shown tremendous prospects in all aspects of technology, including design. However, due to its heavy demand on resources, it is usually trained on large computing infrastructure and often made available as a cloud-based service. In this position paper, we consider the potential, challenges, and promising approaches for generative AI for design on the edge, i.e., in resource-constrained settings where memory, compute, energy (battery) and network connectivity may be limited. Adapting generative AI for such settings involves overcoming significant hurdles, primarily in how to streamline complex models to function efficiently in low-resource environments. This necessitates innovative approaches in model compression, efficient algorithmic design, and perhaps even leveraging edge computing. The objective is to harness the power of generative AI in creating bespoke solutions for design problems, such as medical interventions, farm equipment maintenance, and educational material design, tailored to the unique constraints and needs of remote areas. These efforts could democratize access to advanced technology and foster sustainable development, ensuring universal accessibility and environmental consideration of AI-driven design benefits.

Connecting text and visual modalities plays an essential role in generative intelligence. For this reason, inspired by the success of large language models, significant research efforts are being devoted to the development of Multimodal Large Language Models (MLLMs). These models can seamlessly integrate visual and textual modalities, both as input and output, while providing a dialogue-based interface and instruction-following capabilities. In this paper, we provide a comprehensive review of recent visual-based MLLMs, analyzing their architectural choices, multimodal alignment strategies, and training techniques. We also conduct a detailed analysis of these models across a wide range of tasks, including visual grounding, image generation and editing, visual understanding, and domain-specific applications. Additionally, we compile and describe training datasets and evaluation benchmarks, conducting comparisons among existing models in terms of performance and computational requirements. Overall, this survey offers a comprehensive overview of the current state of the art, laying the groundwork for future MLLMs.

Multi-modal foundation models like OpenFlamingo, LLaVA, and GPT-4 are increasingly used for various real-world tasks. Prior work has shown that these models are highly vulnerable to adversarial attacks on the vision modality. These attacks can be leveraged to spread fake information or defraud users, and thus pose a significant risk, which makes the robustness of large multi-modal foundation models a pressing problem. The CLIP model, or one of its variants, is used as a frozen vision encoder in many vision-language models (VLMs), e.g. LLaVA and OpenFlamingo. We propose an unsupervised adversarial fine-tuning scheme to obtain a robust CLIP vision encoder, which yields robustness on all vision down-stream tasks (VLMs, zero-shot classification) that rely on CLIP. In particular, we show that stealth-attacks on users of VLMs by a malicious third party providing manipulated images are no longer possible once one replaces the original CLIP model with our robust one. No retraining or fine-tuning of the VLM is required. The code and robust models are available at //github.com/chs20/RobustVLM

Semi-Supervised Learning (SSL) aims to learn a model using a tiny labeled set and massive amounts of unlabeled data. To better exploit the unlabeled data the latest SSL methods use pseudo-labels predicted from a single discriminative classifier. However, the generated pseudo-labels are inevitably linked to inherent confirmation bias and noise which greatly affects the model performance. In this work we introduce a new framework for SSL named NorMatch. Firstly, we introduce a new uncertainty estimation scheme based on normalizing flows, as an auxiliary classifier, to enforce highly certain pseudo-labels yielding a boost of the discriminative classifiers. Secondly, we introduce a threshold-free sample weighting strategy to exploit better both high and low confidence pseudo-labels. Furthermore, we utilize normalizing flows to model, in an unsupervised fashion, the distribution of unlabeled data. This modelling assumption can further improve the performance of generative classifiers via unlabeled data, and thus, implicitly contributing to training a better discriminative classifier. We demonstrate, through numerical and visual results, that NorMatch achieves state-of-the-art performance on several datasets.

Decision Trees (DTs) are commonly used for many machine learning tasks due to their high degree of interpretability. However, learning a DT from data is a difficult optimization problem, as it is non-convex and non-differentiable. Therefore, common approaches learn DTs using a greedy growth algorithm that minimizes the impurity locally at each internal node. Unfortunately, this greedy procedure can lead to inaccurate trees. In this paper, we present a novel approach for learning hard, axis-aligned DTs with gradient descent. The proposed method uses backpropagation with a straight-through operator on a dense DT representation, to jointly optimize all tree parameters. Our approach outperforms existing methods on binary classification benchmarks and achieves competitive results for multi-class tasks. The method is available under: //github.com/s-marton/GradTree

Graph Neural Networks (GNNs) have been studied from the lens of expressive power and generalization. However, their optimization properties are less well understood. We take the first step towards analyzing GNN training by studying the gradient dynamics of GNNs. First, we analyze linearized GNNs and prove that despite the non-convexity of training, convergence to a global minimum at a linear rate is guaranteed under mild assumptions that we validate on real-world graphs. Second, we study what may affect the GNNs' training speed. Our results show that the training of GNNs is implicitly accelerated by skip connections, more depth, and/or a good label distribution. Empirical results confirm that our theoretical results for linearized GNNs align with the training behavior of nonlinear GNNs. Our results provide the first theoretical support for the success of GNNs with skip connections in terms of optimization, and suggest that deep GNNs with skip connections would be promising in practice.