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.

Retrosynthesis analysis is pivotal yet challenging in drug discovery and organic chemistry. Despite the proliferation of computational tools over the past decade, AI-based systems often fall short in generalizing across diverse reaction types and exploring alternative synthetic pathways. This paper presents BatGPT-Chem, a large language model with 15 billion parameters, tailored for enhanced retrosynthesis prediction. Integrating chemical tasks via a unified framework of natural language and SMILES notation, this approach synthesizes extensive instructional data from an expansive chemical database. Employing both autoregressive and bidirectional training techniques across over one hundred million instances, BatGPT-Chem captures a broad spectrum of chemical knowledge, enabling precise prediction of reaction conditions and exhibiting strong zero-shot capabilities. Superior to existing AI methods, our model demonstrates significant advancements in generating effective strategies for complex molecules, as validated by stringent benchmark tests. BatGPT-Chem not only boosts the efficiency and creativity of retrosynthetic analysis but also establishes a new standard for computational tools in synthetic design. This development empowers chemists to adeptly address the synthesis of novel compounds, potentially expediting the innovation cycle in drug manufacturing and materials science. We release our trial platform at \url{https://www.batgpt.net/dapp/chem}.

The rapid advancement of deepfake technologies has sparked widespread public concern, particularly as face forgery poses a serious threat to public information security. However, the unknown and diverse forgery techniques, varied facial features and complex environmental factors pose significant challenges for face forgery analysis. Existing datasets lack descriptions of these aspects, making it difficult for models to distinguish between real and forged faces using only visual information amid various confounding factors. In addition, existing methods do not yield user-friendly and explainable results, complicating the understanding of the model's decision-making process. To address these challenges, we introduce a novel Open-World Face Forgery Analysis VQA (OW-FFA-VQA) task and the corresponding benchmark. To tackle this task, we first establish a dataset featuring a diverse collection of real and forged face images with essential descriptions and reliable forgery reasoning. Base on this dataset, we introduce FFAA: Face Forgery Analysis Assistant, consisting of a fine-tuned Multimodal Large Language Model (MLLM) and Multi-answer Intelligent Decision System (MIDS). By integrating hypothetical prompts with MIDS, the impact of fuzzy classification boundaries is effectively mitigated, enhancing the model's robustness. Extensive experiments demonstrate that our method not only provides user-friendly explainable results but also significantly boosts accuracy and robustness compared to previous methods.

Large Language Models (LLMs) are widely used in many different domains, but because of their limited interpretability, there are questions about how trustworthy they are in various perspectives, e.g., truthfulness and toxicity. Recent research has started developing testing methods for LLMs, aiming to uncover untrustworthy issues, i.e., defects, before deployment. However, systematic and formalized testing criteria are lacking, which hinders a comprehensive assessment of the extent and adequacy of testing exploration. To mitigate this threat, we propose a set of multi-level testing criteria, LeCov, for LLMs. The criteria consider three crucial LLM internal components, i.e., the attention mechanism, feed-forward neurons, and uncertainty, and contain nine types of testing criteria in total. We apply the criteria in two scenarios: test prioritization and coverage-guided testing. The experiment evaluation, on three models and four datasets, demonstrates the usefulness and effectiveness of LeCov.

Explainable Recommendation task is designed to receive a pair of user and item and output explanations to justify why an item is recommended to a user. Many models treat review-generation as a proxy of explainable recommendation. Although they are able to generate fluent and grammatical sentences, they suffer from generality and hallucination issues. We propose a personalized, aspect-controlled model called Multi-Aspect Prompt LEarner (MAPLE), in which it integrates aspect category as another input dimension to facilitate the memorization of fine-grained aspect terms. Experiments on two real-world review datasets in restaurant domain show that MAPLE outperforms the baseline review-generation models in terms of text and feature diversity while maintaining excellent coherence and factual relevance. We further treat MAPLE as a retriever component in the retriever-reader framework and employ a Large-Language Model (LLM) as the reader, showing that MAPLE's explanation along with the LLM's comprehension ability leads to enriched and personalized explanation as a result. We will release the code and data in this http upon acceptance.

Self-ensembling techniques with diverse reasoning paths such as Self-Consistency have demonstrated remarkable performance gains in text generation with Large Language Models (LLMs). However, such techniques depend on the availability of an accurate answer extraction process to aggregate across multiple outputs. Moreover, they acquire higher inference cost, in comparison to Greedy Decoding, due to generation of relatively higher number of output tokens. Research has shown that the free form text outputs from Self-Consistency can be aggregated reliably using LLMs to produce the final output. Additionally, recent advancements in LLM inference have demonstrated that usage of diverse exemplars in prompts have the ability to induce diversity in the LLM outputs. Such proven techniques can be easily extended to self-ensembling based approaches to achieve enhanced results in text generation. In this paper, we introduce PEDAL (Prompts based on Exemplar Diversity Aggregated using LLMs), a hybrid self-ensembling approach, that combines the strengths of diverse exemplar based prompts and LLM based aggregation to achieve improvement in overall performance. On the publicly available SVAMP and ARC datasets, our experiments reveal that PEDAL can achieve better accuracy than Greedy Decoding based strategies with lower inference cost compared to Self Consistency based approaches.

Weight-preserving model editing techniques heavily rely on the scoping mechanism that decides when to apply an edit to the base model. These scoping mechanisms utilize distance functions in the representation space to ascertain the scope of the edit. In this work, we show that distance-based scoping functions grapple with lexical biases leading to issues such as misfires with irrelevant prompts that share similar lexical characteristics. To address this problem, we introduce, Projector Editor Networks for Model Editing (PENME),is a model editing approach that employs a compact adapter with a projection network trained via a contrastive learning objective. We demonstrate the efficacy of PENME in achieving superior results while being compute efficient and flexible to adapt across model architectures.

Aligning large language models (LLMs) to value systems has emerged as a significant area of research within the fields of AI and NLP. Currently, this alignment process relies on the availability of high-quality supervised and preference data, which can be both time-consuming and expensive to curate or annotate. In this paper, we introduce a systematic end-to-end methodology for aligning LLMs to the implicit and explicit values represented in unstructured text data. Our proposed approach leverages the use of scalable synthetic data generation techniques to effectively align the model to the values present in the unstructured data. Through two distinct use-cases, we demonstrate the efficiency of our methodology on the Mistral-7B-Instruct model. Our approach credibly aligns LLMs to the values embedded within documents, and shows improved performance against other approaches, as quantified through the use of automatic metrics and win rates.

Large language models (LLMs) have been found to produce hallucinations when the question exceeds their internal knowledge boundaries. A reliable model should have a clear perception of its knowledge boundaries, providing correct answers within its scope and refusing to answer when it lacks knowledge. Existing research on LLMs' perception of their knowledge boundaries typically uses either the probability of the generated tokens or the verbalized confidence as the model's confidence in its response. However, these studies overlook the differences and connections between the two. In this paper, we conduct a comprehensive analysis and comparison of LLMs' probabilistic perception and verbalized perception of their factual knowledge boundaries. First, we investigate the pros and cons of these two perceptions. Then, we study how they change under questions of varying frequencies. Finally, we measure the correlation between LLMs' probabilistic confidence and verbalized confidence. Experimental results show that 1) LLMs' probabilistic perception is generally more accurate than verbalized perception but requires an in-domain validation set to adjust the confidence threshold. 2) Both perceptions perform better on less frequent questions. 3) It is challenging for LLMs to accurately express their internal confidence in natural language.

Converting different modalities into generalized text, which then serves as input prompts for large language models (LLMs), is a common approach for aligning multimodal models, particularly when pairwise data is limited. Text-centric alignment method leverages the unique properties of text as a modality space, transforming diverse inputs into a unified textual representation, thereby enabling downstream models to effectively interpret various modal inputs. This study evaluates the quality and robustness of multimodal representations in the face of noise imperfections, dynamic input order permutations, and missing modalities, revealing that current text-centric alignment methods can compromise downstream robustness. To address this issue, we propose a new text-centric adversarial training approach that significantly enhances robustness compared to traditional robust training methods and pre-trained multimodal foundation models. Our findings underscore the potential of this approach to improve the robustness and adaptability of multimodal representations, offering a promising solution for dynamic and real-world applications.