Ang Li

Xiaodong Zhao, YiXuan Luo, Juejing Liu et al. · deepmind

Manual analysis of XRD data is usually laborious and time consuming. The deep neural network (DNN) based models trained by synthetic XRD patterns are proved to be an automatic, accurate, and high throughput method to analysis common XRD data collected from solid sample in ambient environment. However, it remains unknown that whether synthetic XRD based models are capable to solve u-XRD mapping data for in-situ experiments involving liquid phase exhibiting lower quality with significant artifacts. In this study, we collected u-XRD mapping data from an LaCl3-calcite hydrothermal fluid system and trained two categories of models to solve the experimental XRD patterns. The models trained by synthetic XRD patterns show low accuracy (as low as 64%) when solving experimental u-XRD mapping data. The accuracy of the DNN models was significantly improved (90% or above) when training them with the dataset containing both synthetic and small number of labeled experimental u-XRD patterns. This study highlighted the importance of labeled experimental patterns on the training of DNN models to solve u-XRD mapping data from in-situ experiments involving liquid phase.

Ziyao Wang, Zheyu Shen, Yexiao He et al.

The rapid development of Large Language Models (LLMs) has been pivotal in advancing AI, with pre-trained LLMs being adaptable to diverse downstream tasks through fine-tuning. Federated learning (FL) further enhances fine-tuning in a privacy-aware manner by utilizing clients' local data through in-situ computation, eliminating the need for data movement. However, fine-tuning LLMs, given their massive scale of parameters, poses challenges for clients with constrained and heterogeneous resources in FL. Previous methods employed low-rank adaptation (LoRA) for efficient federated fine-tuning but utilized traditional FL aggregation strategies on LoRA adapters. These approaches led to mathematically inaccurate aggregation noise, reducing fine-tuning effectiveness and failing to address heterogeneous LoRAs. In this work, we first highlight the mathematical incorrectness of LoRA aggregation in existing federated fine-tuning methods. We introduce a new approach called FLORA that enables federated fine-tuning on heterogeneous LoRA adapters across clients through a novel stacking-based aggregation method. Our approach is noise-free and seamlessly supports heterogeneous LoRA adapters. Extensive experiments demonstrate FLORA' s superior performance in both homogeneous and heterogeneous settings, surpassing state-of-the-art methods. We envision this work as a milestone for efficient, privacy-preserving, and accurate federated fine-tuning of LLMs. Our code is available at https://github.com/ATP-1010/FederatedLLM.

Hatem Helal, Jesun Firoz, Jenna Bilbrey et al.

Molecular property calculations are the bedrock of chemical physics. High-fidelity \textit{ab initio} modeling techniques for computing the molecular properties can be prohibitively expensive, and motivate the development of machine-learning models that make the same predictions more efficiently. Training graph neural networks over large molecular databases introduces unique computational challenges such as the need to process millions of small graphs with variable size and support communication patterns that are distinct from learning over large graphs such as social networks. This paper demonstrates a novel hardware-software co-design approach to scale up the training of graph neural networks for molecular property prediction. We introduce an algorithm to coalesce the batches of molecular graphs into fixed size packs to eliminate redundant computation and memory associated with alternative padding techniques and improve throughput via minimizing communication. We demonstrate the effectiveness of our co-design approach by providing an implementation of a well-established molecular property prediction model on the Graphcore Intelligence Processing Units (IPU). We evaluate the training performance on multiple molecular graph databases with varying degrees of graph counts, sizes and sparsity. We demonstrate that such a co-design approach can reduce the training time of such molecular property prediction models from days to less than two hours, opening new possibilities for AI-driven scientific discovery.

Jianyi Zhang, Hao Frank Yang, Ang Li et al.

Previous studies on federated learning (FL) often encounter performance degradation due to data heterogeneity among different clients. In light of the recent advances in multimodal large language models (MLLMs), such as GPT-4v and LLaVA, which demonstrate their exceptional proficiency in multimodal tasks, such as image captioning and multimodal question answering. We introduce a novel federated learning framework, named Multimodal Large Language Model Assisted Federated Learning (MLLM-LLaVA-FL), which employs powerful MLLMs at the server end to address the heterogeneous and long-tailed challenges. Owing to the advanced cross-modality representation capabilities and the extensive open-vocabulary prior knowledge of MLLMs, our framework is adept at harnessing the extensive, yet previously underexploited, open-source data accessible from websites and powerful server-side computational resources. Hence, the MLLM-LLaVA-FL not only enhances the performance but also avoids increasing the risk of privacy leakage and the computational burden on local devices, distinguishing it from prior methodologies. Our framework has three key stages. Initially, we conduct global visual-text pretraining of the model. This pretraining is facilitated by utilizing the extensive open-source data available online, with the assistance of MLLMs. Subsequently, the pretrained model is distributed among various clients for local training. Finally, once the locally trained models are transmitted back to the server, a global alignment is carried out under the supervision of MLLMs to further enhance the performance. Experimental evaluations on established benchmarks, show that our framework delivers promising performance in the typical scenarios with data heterogeneity and long-tail distribution across different clients in FL.

Bowen Yu, Yingxia Shao, Ang Li

In recent years, with the rapid growth of Internet data, the number and types of scientific and technological resources are also rapidly expanding. However, the increase in the number and category of information data will also increase the cost of information acquisition. For technology-based enterprises or users, in addition to general papers, patents, etc., policies related to technology or the development of their industries should also belong to a type of scientific and technological resources. The cost and difficulty of acquiring users. Extracting valuable science and technology policy resources from a huge amount of data with mixed contents and providing accurate and fast retrieval will help to break down information barriers and reduce the cost of information acquisition, which has profound social significance and social utility. This article focuses on the difficulties and problems in the field of science and technology policy, and introduces related technologies and developments.

Ang Li, Zhihang Yuan, Yang Zhang et al.

Reinforcement Learning with Verifiable Feedback (RLVF) has become a key technique for enhancing the reasoning abilities of Large Language Models (LLMs). However, its reliance on sparse, outcome based rewards, which only indicate if a final answer is correct or not, fails to provide granular guidance on the reasoning process itself. This limitation hinders efficient learning, as the model cannot distinguish between high quality and inefficient solutions, nor can it learn effectively from different types of failures. To address this, we observe that an LLMs self-certainty often correlates with task difficulty and solution quality. We introduce Difficulty Aware Certainty guided Exploration (DACE), a novel RL algorithm that leverages this insight to dynamically balance the exploration exploitation trade-off. DACE assesses task difficulty online based on the policys success rate. It then uses this signal to modulate an intrinsic reward: for difficult tasks where the model is struggling, DACE encourages exploration by penalizing high certainty; for easier tasks, it encourages learning efficiency by rewarding high certainty. Experiments on challenging mathematical reasoning benchmarks (AIME, MATH) show that DACE significantly outperforms strong baselines. The DACE-trained models not only achieve higher accuracy but also demonstrate more robust performance when scaling test-time compute, validating that our adaptive approach fosters effective exploration without sacrificing precision.

Wanghao Ye, Sihan Chen, Yiting Wang et al.

Current large language model (LLM) agents lack authentic human psychological processes necessary for genuine digital twins and social AI applications. To address this limitation, we present a computational implementation of Global Workspace Theory (GNWT) that integrates human cognitive architecture principles into LLM agents, creating specialized sub-agents for emotion, memory, social norms, planning, and goal-tracking coordinated through a global workspace mechanism. However, authentic digital twins require accurate personality initialization. We therefore develop a novel adventure-based personality test that evaluates true personality through behavioral choices within interactive scenarios, bypassing self-presentation bias found in traditional assessments. Building on these innovations, our CogniPair platform enables digital twins to engage in realistic simulated dating interactions and job interviews before real encounters, providing bidirectional cultural fit assessment for both romantic compatibility and workplace matching. Validation using 551 GNWT-Agents and Columbia University Speed Dating dataset demonstrates 72% correlation with human attraction patterns, 77.8% match prediction accuracy, and 74% agreement in human validation studies. This work advances psychological authenticity in LLM agents and establishes a foundation for intelligent dating platforms and HR technology solutions.

Jingyu Pan, Chen-Chia Chang, Zhiyao Xie et al.

Applying machine learning (ML) in design flow is a popular trend in EDA with various applications from design quality predictions to optimizations. Despite its promise, which has been demonstrated in both academic researches and industrial tools, its effectiveness largely hinges on the availability of a large amount of high-quality training data. In reality, EDA developers have very limited access to the latest design data, which is owned by design companies and mostly confidential. Although one can commission ML model training to a design company, the data of a single company might be still inadequate or biased, especially for small companies. Such data availability problem is becoming the limiting constraint on future growth of ML for chip design. In this work, we propose an Federated-Learning based approach for well-studied ML applications in EDA. Our approach allows an ML model to be collaboratively trained with data from multiple clients but without explicit access to the data for respecting their data privacy. To further strengthen the results, we co-design a customized ML model FLNet and its personalization under the decentralized training scenario. Experiments on a comprehensive dataset show that collaborative training improves accuracy by 11% compared with individual local models, and our customized model FLNet significantly outperforms the best of previous routability estimators in this collaborative training flow.