TarDiff: Target-Oriented Diffusion Guidance for Synthetic Electronic Health Record Time Series Generation

Synthetic Electronic Health Record (EHR) time-series generation is crucial for advancing clinical machine learning models, as it helps address data scarcity by providing more training data. However, most existing approaches focus primarily on replicating statistical distributions and temporal dependencies of real-world data. We argue that fidelity to observed data alone does not guarantee better model performance, as common patterns may dominate, limiting the representation of rare but important conditions. This highlights the need for generate synthetic samples to improve performance of specific clinical models to fulfill their target outcomes. To address this, we propose TarDiff, a novel target-oriented diffusion framework that integrates task-specific influence guidance into the synthetic data generation process. Unlike conventional approaches that mimic training data distributions, TarDiff optimizes synthetic samples by quantifying their expected contribution to improving downstream model performance through influence functions. Specifically, we measure the reduction in task-specific loss induced by synthetic samples and embed this influence gradient into the reverse diffusion process, thereby steering the generation towards utility-optimized data. Evaluated on six publicly available EHR datasets, TarDiff achieves state-of-the-art performance, outperforming existing methods by up to 20.4% in AUPRC and 18.4% in AUROC. Our results demonstrate that TarDiff not only preserves temporal fidelity but also enhances downstream model performance, offering a robust solution to data scarcity and class imbalance in healthcare analytics.

Can Competition Enhance the Proficiency of Agents Powered by Large Language Models in the Realm of News-driven Time Series Forecasting?

Multi-agents-based news-driven time series forecasting is considered as a potential paradigm shift in the era of large language models (LLMs). The challenge of this task lies in measuring the influences of different news events towards the fluctuations of time series. This requires agents to possess stronger abilities of innovative thinking and the identifying misleading logic. However, the existing multi-agent discussion framework has limited enhancement on time series prediction in terms of optimizing these two capabilities. Inspired by the role of competition in fostering innovation, this study embeds a competition mechanism within the multi-agent discussion to enhance agents' capability of generating innovative thoughts. Furthermore, to bolster the model's proficiency in identifying misleading information, we incorporate a fine-tuned small-scale LLM model within the reflective stage, offering auxiliary decision-making support. Experimental results confirm that the competition can boost agents' capacity for innovative thinking, which can significantly improve the performances of time series prediction. Similar to the findings of social science, the intensity of competition within this framework can influence the performances of agents, providing a new perspective for studying LLMs-based multi-agent systems.

Cross-functional transferability in universal machine learning interatomic potentials

The rapid development of universal machine learning interatomic potentials (uMLIPs) has demonstrated the possibility for generalizable learning of the universal potential energy surface. In principle, the accuracy of uMLIPs can be further improved by bridging the model from lower-fidelity datasets to high-fidelity ones. In this work, we analyze the challenge of this transfer learning problem within the CHGNet framework. We show that significant energy scale shifts and poor correlations between GGA and r$^2$SCAN pose challenges to cross-functional data transferability in uMLIPs. By benchmarking different transfer learning approaches on the MP-r$^2$SCAN dataset of 0.24 million structures, we demonstrate the importance of elemental energy referencing in the transfer learning of uMLIPs. By comparing the scaling law with and without the pre-training on a low-fidelity dataset, we show that significant data efficiency can still be achieved through transfer learning, even with a target dataset of sub-million structures. We highlight the importance of proper transfer learning and multi-fidelity learning in creating next-generation uMLIPs on high-fidelity data.

Structuring Scientific Innovation: A Framework for Modeling and Discovering Impactful Knowledge Combinations

The emergence of large language models offers new possibilities for structured exploration of scientific knowledge. Rather than viewing scientific discovery as isolated ideas or content, we propose a structured approach that emphasizes the role of method combinations in shaping disruptive insights. Specifically, we investigate how knowledge unit--especially those tied to methodological design--can be modeled and recombined to yield research breakthroughs. Our proposed framework addresses two key challenges. First, we introduce a contrastive learning-based mechanism to identify distinguishing features of historically disruptive method combinations within problem-driven contexts. Second, we propose a reasoning-guided Monte Carlo search algorithm that leverages the chain-of-thought capability of LLMs to identify promising knowledge recombinations for new problem statements.Empirical studies across multiple domains show that the framework is capable of modeling the structural dynamics of innovation and successfully highlights combinations with high disruptive potential. This research provides a new path for computationally guided scientific ideation grounded in structured reasoning and historical data modeling.

A practical guide to machine learning interatomic potentials -- Status and future

The rapid development and large body of literature on machine learning interatomic potentials (MLIPs) can make it difficult to know how to proceed for researchers who are not experts but wish to use these tools. The spirit of this review is to help such researchers by serving as a practical, accessible guide to the state-of-the-art in MLIPs. This review paper covers a broad range of topics related to MLIPs, including (i) central aspects of how and why MLIPs are enablers of many exciting advancements in molecular modeling, (ii) the main underpinnings of different types of MLIPs, including their basic structure and formalism, (iii) the potentially transformative impact of universal MLIPs for both organic and inorganic systems, including an overview of the most recent advances, capabilities, downsides, and potential applications of this nascent class of MLIPs, (iv) a practical guide for estimating and understanding the execution speed of MLIPs, including guidance for users based on hardware availability, type of MLIP used, and prospective simulation size and time, (v) a manual for what MLIP a user should choose for a given application by considering hardware resources, speed requirements, energy and force accuracy requirements, as well as guidance for choosing pre-trained potentials or fitting a new potential from scratch, (vi) discussion around MLIP infrastructure, including sources of training data, pre-trained potentials, and hardware resources for training, (vii) summary of some key limitations of present MLIPs and current approaches to mitigate such limitations, including methods of including long-range interactions, handling magnetic systems, and treatment of excited states, and finally (viii) we finish with some more speculative thoughts on what the future holds for the development and application of MLIPs over the next 3-10+ years.

T2ICount: Enhancing Cross-modal Understanding for Zero-Shot Counting

Zero-shot object counting aims to count instances of arbitrary object categories specified by text descriptions. Existing methods typically rely on vision-language models like CLIP, but often exhibit limited sensitivity to text prompts. We present T2ICount, a diffusion-based framework that leverages rich prior knowledge and fine-grained visual understanding from pretrained diffusion models. While one-step denoising ensures efficiency, it leads to weakened text sensitivity. To address this challenge, we propose a Hierarchical Semantic Correction Module that progressively refines text-image feature alignment, and a Representational Regional Coherence Loss that provides reliable supervision signals by leveraging the cross-attention maps extracted from the denosing U-Net. Furthermore, we observe that current benchmarks mainly focus on majority objects in images, potentially masking models' text sensitivity. To address this, we contribute a challenging re-annotated subset of FSC147 for better evaluation of text-guided counting ability. Extensive experiments demonstrate that our method achieves superior performance across different benchmarks. Code is available at https://github.com/cha15yq/T2ICount.

THESAURUS: Contrastive Graph Clustering by Swapping Fused Gromov-Wasserstein Couplings

Graph node clustering is a fundamental unsupervised task. Existing methods typically train an encoder through selfsupervised learning and then apply K-means to the encoder output. Some methods use this clustering result directly as the final assignment, while others initialize centroids based on this initial clustering and then finetune both the encoder and these learnable centroids. However, due to their reliance on K-means, these methods inherit its drawbacks when the cluster separability of encoder output is low, facing challenges from the Uniform Effect and Cluster Assimilation. We summarize three reasons for the low cluster separability in existing methods: (1) lack of contextual information prevents discrimination between similar nodes from different clusters; (2) training tasks are not sufficiently aligned with the downstream clustering task; (3) the cluster information in the graph structure is not appropriately exploited. To address these issues, we propose conTrastive grapH clustEring by SwApping fUsed gRomov-wasserstein coUplingS (THESAURUS). Our method introduces semantic prototypes to provide contextual information, and employs a cross-view assignment prediction pretext task that aligns well with the downstream clustering task. Additionally, it utilizes Gromov-Wasserstein Optimal Transport (GW-OT) along with the proposed prototype graph to thoroughly exploit cluster information in the graph structure. To adapt to diverse real-world data, THESAURUS updates the prototype graph and the prototype marginal distribution in OT by using momentum. Extensive experiments demonstrate that THESAURUS achieves higher cluster separability than the prior art, effectively mitigating the Uniform Effect and Cluster Assimilation issues

Overcoming systematic softening in universal machine learning interatomic potentials by fine-tuning

Machine learning interatomic potentials (MLIPs) have introduced a new paradigm for atomic simulations. Recent advancements have seen the emergence of universal MLIPs (uMLIPs) that are pre-trained on diverse materials datasets, providing opportunities for both ready-to-use universal force fields and robust foundations for downstream machine learning refinements. However, their performance in extrapolating to out-of-distribution complex atomic environments remains unclear. In this study, we highlight a consistent potential energy surface (PES) softening effect in three uMLIPs: M3GNet, CHGNet, and MACE-MP-0, which is characterized by energy and force under-prediction in a series of atomic-modeling benchmarks including surfaces, defects, solid-solution energetics, phonon vibration modes, ion migration barriers, and general high-energy states. We find that the PES softening behavior originates from a systematic underprediction error of the PES curvature, which derives from the biased sampling of near-equilibrium atomic arrangements in uMLIP pre-training datasets. We demonstrate that the PES softening issue can be effectively rectified by fine-tuning with a single additional data point. Our findings suggest that a considerable fraction of uMLIP errors are highly systematic, and can therefore be efficiently corrected. This result rationalizes the data-efficient fine-tuning performance boost commonly observed with foundational MLIPs. We argue for the importance of a comprehensive materials dataset with improved PES sampling for next-generation foundational MLIPs.

Application of RESNET50 Convolution Neural Network for the Extraction of Optical Parameters in Scattering Media

Estimation of the optical properties of scattering media such as tissue is important in diagnostics as well as in the development of techniques to image deeper. As light penetrates the sample scattering events occur that alter the propagation direction of the photons in a random manner leading degradation of image quality. The distribution of the scattered light does, however, give a measure of the optical properties such as the reduced scattering coefficient and the absorption coefficient. Unfortunately, inverting scattering patterns to recover the optical properties is not simple, especially in the regime where the light is partially randomized. Machine learning has been proposed by several authors as a means of recovering these properties from either the back scattered or the transmitted light. In the present paper, we train a general purpose convolutional neural network RESNET 50 with simulated data based on Monte Carlo simulations. We show that compared with previous work our approach gives comparable or better reconstruction accuracy with training on a much smaller dataset. Moreover, by training on multiple parameters such as the intensity distribution at multiple planes or the exit angle and spatial distribution one achieves improved performance compared to training on a single input such as the intensity distribution captured at the sample surface. While our approach gives good parameter reconstruction, we identify factors that limit the accuracy of the recovered properties, particularly the absorption coefficient. In the light of these limitations, we suggest how the present approach may be enhanced for even better performance.

Catalysis distillation neural network for the few shot open catalyst challenge

The integration of artificial intelligence and science has resulted in substantial progress in computational chemistry methods for the design and discovery of novel catalysts. Nonetheless, the challenges of electrocatalytic reactions and developing a large-scale language model in catalysis persist, and the recent success of ChatGPT's (Chat Generative Pre-trained Transformer) few-shot methods surpassing BERT (Bidirectional Encoder Representation from Transformers) underscores the importance of addressing limited data, expensive computations, time constraints and structure-activity relationship in research. Hence, the development of few-shot techniques for catalysis is critical and essential, regardless of present and future requirements. This paper introduces the Few-Shot Open Catalyst Challenge 2023, a competition aimed at advancing the application of machine learning technology for predicting catalytic reactions on catalytic surfaces, with a specific focus on dual-atom catalysts in hydrogen peroxide electrocatalysis. To address the challenge of limited data in catalysis, we propose a machine learning approach based on MLP-Like and a framework called Catalysis Distillation Graph Neural Network (CDGNN). Our results demonstrate that CDGNN effectively learns embeddings from catalytic structures, enabling the capture of structure-adsorption relationships. This accomplishment has resulted in the utmost advanced and efficient determination of the reaction pathway for hydrogen peroxide, surpassing the current graph neural network approach by 16.1%.. Consequently, CDGNN presents a promising approach for few-shot learning in catalysis.