UBER: Uncertainty-Based Evolution with Large Language Models for Automatic Heuristic Design

NP-hard problem-solving traditionally relies on heuristics, but manually crafting effective heuristics for complex problems remains challenging. While recent work like FunSearch has demonstrated that large language models (LLMs) can be leveraged for heuristic design in evolutionary algorithm (EA) frameworks, their potential is not fully realized due to its deficiency in exploitation and exploration. We present UBER (Uncertainty-Based Evolution for Refinement), a method that enhances LLM+EA methods for automatic heuristic design by integrating uncertainty on top of the FunSearch framework. UBER introduces two key innovations: an Uncertainty-Inclusive Evolution Process (UIEP) for adaptive exploration-exploitation balance, and a principled Uncertainty-Inclusive Island Reset (UIIS) strategy for maintaining population diversity. Through extensive experiments on challenging NP-complete problems, UBER demonstrates significant improvements over FunSearch. Our work provides a new direction for the synergy of LLMs and EA, advancing the field of automatic heuristic design.

MetaRuleGPT: Recursive Numerical Reasoning of Language Models Trained with Simple Rules

Recent studies have highlighted the limitations of large language models in mathematical reasoning, particularly their inability to capture the underlying logic. Inspired by meta-learning, we propose that models should acquire not only task-specific knowledge but also transferable problem-solving skills. We introduce MetaRuleGPT, a novel Transformer-based architecture that performs precise numerical calculations and complex logical operations by learning and combining different rules. In contrast with traditional training sets, which are heavily composed of massive raw instance data, MetaRuleGPT is pre-trained on much less abstract datasets containing basic, compound, and iterative rules for mathematical reasoning. Extensive experimental results demonstrate MetaRuleGPT can mimic human's rule-following capabilities, break down complexity, and iteratively derive accurate results for complex mathematical problems. These findings prove the potential of rule learning to enhance the numerical reasoning abilities of language models.

Nova: An Iterative Planning and Search Approach to Enhance Novelty and Diversity of LLM Generated Ideas

Scientific innovation is pivotal for humanity, and harnessing large language models (LLMs) to generate research ideas could transform discovery. However, existing LLMs often produce simplistic and repetitive suggestions due to their limited ability in acquiring external knowledge for innovation. To address this problem, we introduce an enhanced planning and search methodology designed to boost the creative potential of LLM-based systems. Our approach involves an iterative process to purposely plan the retrieval of external knowledge, progressively enriching the idea generation with broader and deeper insights. Validation through automated and human assessments indicates that our framework substantially elevates the quality of generated ideas, particularly in novelty and diversity. The number of unique novel ideas produced by our framework is 3.4 times higher than without it. Moreover, our method outperforms the current state-of-the-art, generating at least 2.5 times more top-rated ideas based on 170 seed papers in a Swiss Tournament evaluation.

Unveiling the Impact of Multi-Modal Interactions on User Engagement: A Comprehensive Evaluation in AI-driven Conversations

Large Language Models (LLMs) have significantly advanced user-bot interactions, enabling more complex and coherent dialogues. However, the prevalent text-only modality might not fully exploit the potential for effective user engagement. This paper explores the impact of multi-modal interactions, which incorporate images and audio alongside text, on user engagement in chatbot conversations. We conduct a comprehensive analysis using a diverse set of chatbots and real-user interaction data, employing metrics such as retention rate and conversation length to evaluate user engagement. Our findings reveal a significant enhancement in user engagement with multi-modal interactions compared to text-only dialogues. Notably, the incorporation of a third modality significantly amplifies engagement beyond the benefits observed with just two modalities. These results suggest that multi-modal interactions optimize cognitive processing and facilitate richer information comprehension. This study underscores the importance of multi-modality in chatbot design, offering valuable insights for creating more engaging and immersive AI communication experiences and informing the broader AI community about the benefits of multi-modal interactions in enhancing user engagement.

Scientific Large Language Models: A Survey on Biological & Chemical Domains

Large Language Models (LLMs) have emerged as a transformative power in enhancing natural language comprehension, representing a significant stride toward artificial general intelligence. The application of LLMs extends beyond conventional linguistic boundaries, encompassing specialized linguistic systems developed within various scientific disciplines. This growing interest has led to the advent of scientific LLMs, a novel subclass specifically engineered for facilitating scientific discovery. As a burgeoning area in the community of AI for Science, scientific LLMs warrant comprehensive exploration. However, a systematic and up-to-date survey introducing them is currently lacking. In this paper, we endeavor to methodically delineate the concept of "scientific language", whilst providing a thorough review of the latest advancements in scientific LLMs. Given the expansive realm of scientific disciplines, our analysis adopts a focused lens, concentrating on the biological and chemical domains. This includes an in-depth examination of LLMs for textual knowledge, small molecules, macromolecular proteins, genomic sequences, and their combinations, analyzing them in terms of model architectures, capabilities, datasets, and evaluation. Finally, we critically examine the prevailing challenges and point out promising research directions along with the advances of LLMs. By offering a comprehensive overview of technical developments in this field, this survey aspires to be an invaluable resource for researchers navigating the intricate landscape of scientific LLMs.

$E(2)$-Equivariant Vision Transformer

Vision Transformer (ViT) has achieved remarkable performance in computer vision. However, positional encoding in ViT makes it substantially difficult to learn the intrinsic equivariance in data. Initial attempts have been made on designing equivariant ViT but are proved defective in some cases in this paper. To address this issue, we design a Group Equivariant Vision Transformer (GE-ViT) via a novel, effective positional encoding operator. We prove that GE-ViT meets all the theoretical requirements of an equivariant neural network. Comprehensive experiments are conducted on standard benchmark datasets, demonstrating that GE-ViT significantly outperforms non-equivariant self-attention networks. The code is available at https://github.com/ZJUCDSYangKaifan/GEVit.

S2SNet: A Pretrained Neural Network for Superconductivity Discovery

Superconductivity allows electrical current to flow without any energy loss, and thus making solids superconducting is a grand goal of physics, material science, and electrical engineering. More than 16 Nobel Laureates have been awarded for their contribution to superconductivity research. Superconductors are valuable for sustainable development goals (SDGs), such as climate change mitigation, affordable and clean energy, industry, innovation and infrastructure, and so on. However, a unified physics theory explaining all superconductivity mechanism is still unknown. It is believed that superconductivity is microscopically due to not only molecular compositions but also the geometric crystal structure. Hence a new dataset, S2S, containing both crystal structures and superconducting critical temperature, is built upon SuperCon and Material Project. Based on this new dataset, we propose a novel model, S2SNet, which utilizes the attention mechanism for superconductivity prediction. To overcome the shortage of data, S2SNet is pre-trained on the whole Material Project dataset with Masked-Language Modeling (MLM). S2SNet makes a new state-of-the-art, with out-of-sample accuracy of 92% and Area Under Curve (AUC) of 0.92. To the best of our knowledge, S2SNet is the first work to predict superconductivity with only information of crystal structures. This work is beneficial to superconductivity discovery and further SDGs. Code and datasets are available in https://github.com/zjuKeLiu/S2SNet

Learning Universal User Representations via Self-Supervised Lifelong Behaviors Modeling

Universal user representation is an important research topic in industry, and is widely used in diverse downstream user analysis tasks, such as user profiling and user preference prediction. With the rapid development of Internet service platforms, extremely long user behavior sequences have been accumulated. However, existing researches have little ability to model universal user representation based on lifelong sequences of user behavior since registration. In this study, we propose a novel framework called Lifelong User Representation Model (LURM) to tackle this challenge. Specifically, LURM consists of two cascaded sub-models: (i) Bag of Interests (BoI) encodes user behaviors in any time period into a sparse vector with super-high dimension (e.g.,105); (ii) Self-supervised Multi-anchor EncoderNetwork (SMEN) maps sequences of BoI features to multiple low-dimensional user representations by contrastive learning. SMEN achieves almost lossless dimensionality reduction, benefiting from a novel multi-anchor module which can learn different aspects of user preferences. Experiments on several benchmark datasets show that our approach outperforms state-of-the-art unsupervised representation methods in downstream tasks

Interest-oriented Universal User Representation via Contrastive Learning

User representation is essential for providing high-quality commercial services in industry. Universal user representation has received many interests recently, with which we can be free from the cumbersome work of training a specific model for each downstream application. In this paper, we attempt to improve universal user representation from two points of views. First, a contrastive self-supervised learning paradigm is presented to guide the representation model training. It provides a unified framework that allows for long-term or short-term interest representation learning in a data-driven manner. Moreover, a novel multi-interest extraction module is presented. The module introduces an interest dictionary to capture principal interests of the given user, and then generate his/her interest-oriented representations via behavior aggregation. Experimental results demonstrate the effectiveness and applicability of the learned user representations.

AdaRNN: Adaptive Learning and Forecasting of Time Series

Time series has wide applications in the real world and is known to be difficult to forecast. Since its statistical properties change over time, its distribution also changes temporally, which will cause severe distribution shift problem to existing methods. However, it remains unexplored to model the time series in the distribution perspective. In this paper, we term this as Temporal Covariate Shift (TCS). This paper proposes Adaptive RNNs (AdaRNN) to tackle the TCS problem by building an adaptive model that generalizes well on the unseen test data. AdaRNN is sequentially composed of two novel algorithms. First, we propose Temporal Distribution Characterization to better characterize the distribution information in the TS. Second, we propose Temporal Distribution Matching to reduce the distribution mismatch in TS to learn the adaptive TS model. AdaRNN is a general framework with flexible distribution distances integrated. Experiments on human activity recognition, air quality prediction, and financial analysis show that AdaRNN outperforms the latest methods by a classification accuracy of 2.6% and significantly reduces the RMSE by 9.0%. We also show that the temporal distribution matching algorithm can be extended in Transformer structure to boost its performance.