SCI-IDEA: Context-Aware Scientific Ideation Using Token and Sentence Embeddings

Every scientific discovery starts with an idea inspired by prior work, interdisciplinary concepts, and emerging challenges. Recent advancements in large language models (LLMs) trained on scientific corpora have driven interest in AI-supported idea generation. However, generating context-aware, high-quality, and innovative ideas remains challenging. We introduce SCI-IDEA, a framework that uses LLM prompting strategies and Aha Moment detection for iterative idea refinement. SCI-IDEA extracts essential facets from research publications, assessing generated ideas on novelty, excitement, feasibility, and effectiveness. Comprehensive experiments validate SCI-IDEA's effectiveness, achieving average scores of 6.84, 6.86, 6.89, and 6.84 (on a 1-10 scale) across novelty, excitement, feasibility, and effectiveness, respectively. Evaluations employed GPT-4o, GPT-4.5, DeepSeek-32B (each under 2-shot prompting), and DeepSeek-70B (3-shot prompting), with token-level embeddings used for Aha Moment detection. Similarly, it achieves scores of 6.87, 6.86, 6.83, and 6.87 using GPT-4o under 5-shot prompting, GPT-4.5 under 3-shot prompting, DeepSeek-32B under zero-shot chain-of-thought prompting, and DeepSeek-70B under 5-shot prompting with sentence-level embeddings. We also address ethical considerations such as intellectual credit, potential misuse, and balancing human creativity with AI-driven ideation. Our results highlight SCI-IDEA's potential to facilitate the structured and flexible exploration of context-aware scientific ideas, supporting innovation while maintaining ethical standards.

Iterative Hypothesis Generation for Scientific Discovery with Monte Carlo Nash Equilibrium Self-Refining Trees

Scientific hypothesis generation is a fundamentally challenging task in research, requiring the synthesis of novel and empirically grounded insights. Traditional approaches rely on human intuition and domain expertise, while purely large language model (LLM) based methods often struggle to produce hypotheses that are both innovative and reliable. To address these limitations, we propose the Monte Carlo Nash Equilibrium Self-Refine Tree (MC-NEST), a novel framework that integrates Monte Carlo Tree Search with Nash Equilibrium strategies to iteratively refine and validate hypotheses. MC-NEST dynamically balances exploration and exploitation through adaptive sampling strategies, which prioritize high-potential hypotheses while maintaining diversity in the search space. We demonstrate the effectiveness of MC-NEST through comprehensive experiments across multiple domains, including biomedicine, social science, and computer science. MC-NEST achieves average scores of 2.65, 2.74, and 2.80 (on a 1-3 scale) for novelty, clarity, significance, and verifiability metrics on the social science, computer science, and biomedicine datasets, respectively, outperforming state-of-the-art prompt-based methods, which achieve 2.36, 2.51, and 2.52 on the same datasets. These results underscore MC-NEST's ability to generate high-quality, empirically grounded hypotheses across diverse domains. Furthermore, MC-NEST facilitates structured human-AI collaboration, ensuring that LLMs augment human creativity rather than replace it. By addressing key challenges such as iterative refinement and the exploration-exploitation balance, MC-NEST sets a new benchmark in automated hypothesis generation. Additionally, MC-NEST's ethical design enables responsible AI use, emphasizing transparency and human supervision in hypothesis generation.

Graph-based Molecular In-context Learning Grounded on Morgan Fingerprints

In-context learning (ICL) effectively conditions large language models (LLMs) for molecular tasks, such as property prediction and molecule captioning, by embedding carefully selected demonstration examples into the input prompt. This approach avoids the computational overhead of extensive pertaining and fine-tuning. However, current prompt retrieval methods for molecular tasks have relied on molecule feature similarity, such as Morgan fingerprints, which do not adequately capture the global molecular and atom-binding relationships. As a result, these methods fail to represent the full complexity of molecular structures during inference. Moreover, small-to-medium-sized LLMs, which offer simpler deployment requirements in specialized systems, have remained largely unexplored in the molecular ICL literature. To address these gaps, we propose a self-supervised learning technique, GAMIC (Graph-Aligned Molecular In-Context learning, which aligns global molecular structures, represented by graph neural networks (GNNs), with textual captions (descriptions) while leveraging local feature similarity through Morgan fingerprints. In addition, we introduce a Maximum Marginal Relevance (MMR) based diversity heuristic during retrieval to optimize input prompt demonstration samples. Our experimental findings using diverse benchmark datasets show GAMIC outperforms simple Morgan-based ICL retrieval methods across all tasks by up to 45%.

Semantic Captioning: Benchmark Dataset and Graph-Aware Few-Shot In-Context Learning for SQL2Text

Large Language Models (LLMs) have demonstrated remarkable performance in various NLP tasks, including semantic parsing, which trans lates natural language into formal code representations. However, the reverse process, translating code into natural language, termed semantic captioning, has received less attention. This task is becoming increasingly important as LLMs are integrated into platforms for code generation, security analysis, and educational purposes. In this paper, we focus on the captioning of SQL query (SQL2Text) to address the critical need for understanding and explaining SQL queries in an era where LLM-generated code poses potential security risks. We repurpose Text2SQL datasets for SQL2Text by introducing an iterative ICL prompt using GPT-4o to generate multiple additional utterances, which enhances the robustness of the datasets for the reverse task. We conduct our experiments using in-context learning (ICL) based on different sample selection methods, emphasizing smaller, more computationally efficient LLMs. Our findings demonstrate that leveraging the inherent graph properties of SQL for ICL sample selection significantly outperforms random selection by up to 39% on BLEU score and provides better results than alternative methods. Dataset and codes are published: \url{https://github.com/aliwister/ast-icl}.

SiReRAG: Indexing Similar and Related Information for Multihop Reasoning

Indexing is an important step towards strong performance in retrieval-augmented generation (RAG) systems. However, existing methods organize data based on either semantic similarity (similarity) or related information (relatedness), but do not cover both perspectives comprehensively. Our analysis reveals that modeling only one perspective results in insufficient knowledge synthesis, leading to suboptimal performance on complex tasks requiring multihop reasoning. In this paper, we propose SiReRAG, a novel RAG indexing approach that explicitly considers both similar and related information. On the similarity side, we follow existing work and explore some variances to construct a similarity tree based on recursive summarization. On the relatedness side, SiReRAG extracts propositions and entities from texts, groups propositions via shared entities, and generates recursive summaries to construct a relatedness tree. We index and flatten both similarity and relatedness trees into a unified retrieval pool. Our experiments demonstrate that SiReRAG consistently outperforms state-of-the-art indexing methods on three multihop datasets (MuSiQue, 2WikiMultiHopQA, and HotpotQA), with an average 1.9% improvement in F1 scores. As a reasonably efficient solution, SiReRAG enhances existing reranking methods significantly, with up to 7.8% improvement in average F1 scores.

Transfer Learning and Double U-Net Empowered Wave Propagation Model in Complex Indoor Environment

A Machine Learning (ML) network based on transfer learning and transformer networks is applied to wave propagation models for complex indoor settings. This network is designed to predict signal propagation in environments with a variety of objects, effectively simulating the diverse range of furniture typically found in indoor spaces. We propose Attention U-Net with Efficient Networks as the backbone, to process images encoded with the essential information of the indoor environment. The indoor environment is defined by its fundamental structure, such as the arrangement of walls, windows, and doorways, alongside varying configurations of furniture placement. An innovative algorithm is introduced to generate a 3D environment from a 2D floorplan, which is crucial for efficient collection of data for training. The model is evaluated by comparing the predicted signal coverage map with ray tracing (RT) simulations. The prediction results show a root mean square error of less than 6 dB across all tested scenarios, with significant improvements observed when using a Double U-Net structure compared to a single U-Net model.

PromptFix: Few-shot Backdoor Removal via Adversarial Prompt Tuning

Pre-trained language models (PLMs) have attracted enormous attention over the past few years with their unparalleled performances. Meanwhile, the soaring cost to train PLMs as well as their amazing generalizability have jointly contributed to few-shot fine-tuning and prompting as the most popular training paradigms for natural language processing (NLP) models. Nevertheless, existing studies have shown that these NLP models can be backdoored such that model behavior is manipulated when trigger tokens are presented. In this paper, we propose PromptFix, a novel backdoor mitigation strategy for NLP models via adversarial prompt-tuning in few-shot settings. Unlike existing NLP backdoor removal methods, which rely on accurate trigger inversion and subsequent model fine-tuning, PromptFix keeps the model parameters intact and only utilizes two extra sets of soft tokens which approximate the trigger and counteract it respectively. The use of soft tokens and adversarial optimization eliminates the need to enumerate possible backdoor configurations and enables an adaptive balance between trigger finding and preservation of performance. Experiments with various backdoor attacks validate the effectiveness of the proposed method and the performances when domain shift is present further shows PromptFix's applicability to models pretrained on unknown data source which is the common case in prompt tuning scenarios.

Towards Precision Healthcare: Robust Fusion of Time Series and Image Data

With the increasing availability of diverse data types, particularly images and time series data from medical experiments, there is a growing demand for techniques designed to combine various modalities of data effectively. Our motivation comes from the important areas of predicting mortality and phenotyping where using different modalities of data could significantly improve our ability to predict. To tackle this challenge, we introduce a new method that uses two separate encoders, one for each type of data, allowing the model to understand complex patterns in both visual and time-based information. Apart from the technical challenges, our goal is to make the predictive model more robust in noisy conditions and perform better than current methods. We also deal with imbalanced datasets and use an uncertainty loss function, yielding improved results while simultaneously providing a principled means of modeling uncertainty. Additionally, we include attention mechanisms to fuse different modalities, allowing the model to focus on what's important for each task. We tested our approach using the comprehensive multimodal MIMIC dataset, combining MIMIC-IV and MIMIC-CXR datasets. Our experiments show that our method is effective in improving multimodal deep learning for clinical applications. The code will be made available online.

WordGame: Efficient & Effective LLM Jailbreak via Simultaneous Obfuscation in Query and Response

The recent breakthrough in large language models (LLMs) such as ChatGPT has revolutionized production processes at an unprecedented pace. Alongside this progress also comes mounting concerns about LLMs' susceptibility to jailbreaking attacks, which leads to the generation of harmful or unsafe content. While safety alignment measures have been implemented in LLMs to mitigate existing jailbreak attempts and force them to become increasingly complicated, it is still far from perfect. In this paper, we analyze the common pattern of the current safety alignment and show that it is possible to exploit such patterns for jailbreaking attacks by simultaneous obfuscation in queries and responses. Specifically, we propose WordGame attack, which replaces malicious words with word games to break down the adversarial intent of a query and encourage benign content regarding the games to precede the anticipated harmful content in the response, creating a context that is hardly covered by any corpus used for safety alignment. Extensive experiments demonstrate that WordGame attack can break the guardrails of the current leading proprietary and open-source LLMs, including the latest Claude-3, GPT-4, and Llama-3 models. Further ablation studies on such simultaneous obfuscation in query and response provide evidence of the merits of the attack strategy beyond an individual attack.

Pruning as a Domain-specific LLM Extractor

Large Language Models (LLMs) have exhibited remarkable proficiency across a wide array of NLP tasks. However, the escalation in model size also engenders substantial deployment costs. While few efforts have explored model pruning techniques to reduce the size of LLMs, they mainly center on general or task-specific weights. This leads to suboptimal performance due to lacking specificity on the target domain or generality on different tasks when applied to domain-specific challenges. This work introduces an innovative unstructured dual-pruning methodology, D-Pruner, for domain-specific compression on LLM. It extracts a compressed, domain-specific, and task-agnostic LLM by identifying LLM weights that are pivotal for general capabilities, like linguistic capability and multi-task solving, and domain-specific knowledge. More specifically, we first assess general weight importance by quantifying the error incurred upon their removal with the help of an open-domain calibration dataset. Then, we utilize this general weight importance to refine the training loss, so that it preserves generality when fitting into a specific domain. Moreover, by efficiently approximating weight importance with the refined training loss on a domain-specific calibration dataset, we obtain a pruned model emphasizing generality and specificity. Our comprehensive experiments across various tasks in healthcare and legal domains show the effectiveness of D-Pruner in domain-specific compression. Our code is available at https://github.com/psunlpgroup/D-Pruner.