pwc-archive/papers-with-abstracts huggingface dataset:
ChemGraph: An Agentic Framework for Computational Chemistry Workflows
Authors: Thang D. Pham, Aditya Tanikanti, Murat Keçeli
Date: 2025-06-03 00:00:00
Tasks: Computational chemistry, Graph Neural Network, Natural Language Understanding, Task Planning

Atomistic simulations are essential tools in chemistry and materials science, accelerating the discovery of novel catalysts, energy storage materials, and pharmaceuticals. However, running these simulations remains challenging due to the wide range of computational methods, diverse software ecosystems, and the need for expert knowledge and manual effort for the setup, execution, and validation stages. In this work, we present ChemGraph, an agentic framework powered by artificial intelligence and state-of-the-art simulation tools to streamline and automate computational chemistry and materials science workflows. ChemGraph leverages graph neural network-based foundation models for accurate yet computationally efficient calculations and large language models (LLMs) for natural language understanding, task planning, and scientific reasoning to provide an intuitive and interactive interface. Users can perform tasks such as molecular structure generation, single-point energy, geometry optimization, vibrational analysis, and thermochemistry calculations with methods ranging from tight-binding and machine learning interatomic potentials to density functional theory or wave function theory-based methods. We evaluate ChemGraph across 13 benchmark tasks and demonstrate that smaller LLMs (GPT-4o-mini, Claude-3.5-haiku, Qwen2.5-14B) perform well on simple workflows, while more complex tasks benefit from using larger models like GPT-4o. Importantly, we show that decomposing complex tasks into smaller subtasks through a multi-agent framework enables smaller LLM models to match or exceed GPT-4o's performance in specific scenarios.
KVmix: Gradient-Based Layer Importance-Aware Mixed-Precision Quantization for KV Cache
Authors: Fei Li, Song Liu, Weiguo Wu, Shiqiang Nie, Jinyu Wang
Date: 2025-05-18 00:00:00
Tasks: Quantization

The high memory demands of the Key-Value (KV) Cache during the inference of Large Language Models (LLMs) severely restrict their deployment in resource-constrained platforms. Quantization can effectively alleviate the memory pressure caused by KV Cache. However, existing methods either rely on static one-size-fits-all precision allocation or fail to dynamically prioritize critical KV in long-context tasks, forcing memory-accuracy-throughput tradeoffs. In this work, we propose a novel mixed-precision quantization method for KV Cache named KVmix. KVmix leverages gradient-based importance analysis to evaluate how individual Key and Value projection matrices affect the model loss, enabling layer-specific bit-width allocation for mix-precision quantization. It dynamically prioritizes higher precision for important layers while aggressively quantizing less influential ones, achieving a tunable balance between accuracy and efficiency. KVmix also introduces a dynamic long-context optimization strategy that adaptively keeps full-precision KV pairs for recent pivotal tokens and compresses older ones, achieving high-quality sequence generation with low memory usage. Additionally, KVmix provides efficient low-bit quantization and CUDA kernels to optimize computational overhead. On LLMs such as Llama and Mistral, KVmix achieves near-lossless inference performance with extremely low quantization configuration (Key 2.19bit Value 2.38bit), while delivering a remarkable 4.9x memory compression and a 5.3x speedup in inference throughput.
Bi-level Unbalanced Optimal Transport for Partial Domain Adaptation
Authors: Zi-Ying Chen, Chuan-Xian Ren, Hong Yan
Date: 2025-05-19 00:00:00
Tasks: Domain Adaptation, Partial Domain Adaptation, Transfer Learning

Partial domain adaptation (PDA) problem requires aligning cross-domain samples while distinguishing the outlier classes for accurate knowledge transfer. The widely used weighting framework tries to address the outlier classes by introducing the reweighed source domain with a similar label distribution to the target domain. However, the empirical modeling of weights can only characterize the sample-wise relations, which leads to insufficient exploration of cluster structures, and the weights could be sensitive to the inaccurate prediction and cause confusion on the outlier classes. To tackle these issues, we propose a Bi-level Unbalanced Optimal Transport (BUOT) model to simultaneously characterize the sample-wise and class-wise relations in a unified transport framework. Specifically, a cooperation mechanism between sample-level and class-level transport is introduced, where the sample-level transport provides essential structure information for the class-level knowledge transfer, while the class-level transport supplies discriminative information for the outlier identification. The bi-level transport plan provides guidance for the alignment process. By incorporating the label-aware transport cost, the local transport structure is ensured and a fast computation formulation is derived to improve the efficiency. Extensive experiments on benchmark datasets validate the competitiveness of BUOT.
Modality-Balancing Preference Optimization of Large Multimodal Models by Adversarial Negative Mining
Authors: Chenxi Liu, Tianyi Xiong, Ruibo Chen, Yihan Wu, Junfeng Guo, Tianyi Zhou, Heng Huang
Date: 2025-05-20 00:00:00
Tasks: Large Language Model

The task adaptation and alignment of Large Multimodal Models (LMMs) have been significantly advanced by instruction tuning and further strengthened by recent preference optimization. Yet, most LMMs still suffer from severe modality imbalance during reasoning, i.e., outweighing language prior biases over visual inputs, which bottlenecks their generalization to downstream tasks and causes hallucinations. However, existing preference optimization approaches for LMMs do not focus on restraining the internal biases of their Large Language Model (LLM) backbones when curating the training data. Moreover, they heavily rely on offline data and lack the capacity to explore diverse responses adaptive to dynamic distributional shifts during training. Meanwhile, Group Relative Policy Optimization (GRPO), a recent method using online-generated data and verified rewards to improve reasoning capabilities, remains largely underexplored in LMM alignment. In this paper, we propose a novel preference learning framework, Modality-Balancing Preference Optimization (MBPO), to address the modality imbalance in LMMs. MBPO constructs a more effective offline preference dataset by generating hard negatives, i.e., rejected responses misled by LLM biases due to limited usage of visual information, through adversarial perturbation of input images. Moreover, MBPO leverages the easy-to-verify nature of close-ended tasks to generate online responses with verified rewards. GRPO is then employed to train the model with offline-online hybrid data. Extensive experiments demonstrate that MBPO can enhance LMM performance on challenging vision-language tasks and effectively reduce hallucinations.
Aligning Proteins and Language: A Foundation Model for Protein Retrieval
Authors: Qifeng Wu, Zhengzhe Liu, Han Zhu, Yizhou Zhao, Daisuke Kihara, Min Xu
Date: 2025-05-27 00:00:00
Tasks: Contrastive Learning, Retrieval

This paper aims to retrieve proteins with similar structures and semantics from large-scale protein dataset, facilitating the functional interpretation of protein structures derived by structural determination methods like cryo-Electron Microscopy (cryo-EM). Motivated by the recent progress of vision-language models (VLMs), we propose a CLIP-style framework for aligning 3D protein structures with functional annotations using contrastive learning. For model training, we propose a large-scale dataset of approximately 200,000 protein-caption pairs with rich functional descriptors. We evaluate our model in both in-domain and more challenging cross-database retrieval on Protein Data Bank (PDB) and Electron Microscopy Data Bank (EMDB) dataset, respectively. In both cases, our approach demonstrates promising zero-shot retrieval performance, highlighting the potential of multimodal foundation models for structure-function understanding in protein biology.
Recipes for Pre-training LLMs with MXFP8
Authors: Asit Mishra, Dusan Stosic, Simon Layton
Date: 2025-05-30 00:00:00
Tasks: GPU

Precision scaling - using fewer bits to represent model parameters and related tensors during pre-training - has emerged as a compelling technique for improving GPU efficiency without sacrificing accuracy. Microscaling (MX) formats in NVIDIA's latest Blackwell GPUs represent a major leap in enabling this precision scaling aspect. These formats combine narrow floating-point data types with per-block scaling factors, offering a fine-grained approach to quantizing tensors. Although MX-formats offer the promise of improved numeric stability compared to other reduced-precision representations, in practice they must be used carefully in order to successfully converge an LLM on a multi-trillion token dataset. In this paper, we show that the rounding mode suggested in OCP specification can lead to divergence when pre-training an LLM. We show an improved rounding mode, which uses round-to-infinity to compute scaling factors, enables successful pre-training in MXFP8 for an 8B model on 15T tokens.
Inverse Design in Distributed Circuits Using Single-Step Reinforcement Learning
Authors: Jiayu Li, Masood Mortazavi, Ning Yan, Yihong Ma, Reza Zafarani
Date: 2025-06-02 00:00:00
Tasks: reinforcement-learning, Reinforcement Learning

The goal of inverse design in distributed circuits is to generate near-optimal designs that meet a desirable transfer function specification. Existing design exploration methods use some combination of strategies involving artificial grids, differentiable evaluation procedures, and specific template topologies. However, real-world design practices often require non-differentiable evaluation procedures, varying topologies, and near-continuous placement spaces. In this paper, we propose DCIDA, a design exploration framework that learns a near-optimal design sampling policy for a target transfer function. DCIDA decides all design factors in a compound single-step action by sampling from a set of jointly-trained conditional distributions generated by the policy. Utilizing an injective interdependent ``map", DCIDA transforms raw sampled design ``actions" into uniquely equivalent physical representations, enabling the framework to learn the conditional dependencies among joint ``raw'' design decisions. Our experiments demonstrate DCIDA's Transformer-based policy network achieves significant reductions in design error compared to state-of-the-art approaches, with significantly better fit in cases involving more complex transfer functions.
The World of AI: A Novel Approach to AI Literacy for First-year Engineering Students
Authors: Siddharth Siddharth, Brainerd Prince, Amol Harsh, Shreyas Ramachandran
Date: 2025-06-06 00:00:00
Tasks: Fairness

This work presents a novel course titled The World of AI designed for first-year undergraduate engineering students with little to no prior exposure to AI. The central problem addressed by this course is that engineering students often lack foundational knowledge of AI and its broader societal implications at the outset of their academic journeys. We believe the way to address this gap is to design and deliver an interdisciplinary course that can a) be accessed by first-year undergraduate engineering students across any domain, b) enable them to understand the basic workings of AI systems sans mathematics, and c) make them appreciate AI's far-reaching implications on our lives. The course was divided into three modules co-delivered by faculty from both engineering and humanities. The planetary module explored AI's dual role as both a catalyst for sustainability and a contributor to environmental challenges. The societal impact module focused on AI biases and concerns around privacy and fairness. Lastly, the workplace module highlighted AI-driven job displacement, emphasizing the importance of adaptation. The novelty of this course lies in its interdisciplinary curriculum design and pedagogical approach, which combines technical instruction with societal discourse. Results revealed that students' comprehension of AI challenges improved across diverse metrics like (a) increased awareness of AI's environmental impact, and (b) efficient corrective solutions for AI fairness. Furthermore, it also indicated the evolution in students' perception of AI's transformative impact on our lives.
UAVs Meet Agentic AI: A Multidomain Survey of Autonomous Aerial Intelligence and Agentic UAVs
Authors: Ranjan Sapkota, Konstantinos I. Roumeliotis, Manoj Karkee
Date: 2025-06-08 00:00:00
Tasks: Disaster Response

Agentic UAVs represent a new frontier in autonomous aerial intelligence, integrating perception, decision-making, memory, and collaborative planning to operate adaptively in complex, real-world environments. Driven by recent advances in Agentic AI, these systems surpass traditional UAVs by exhibiting goal-driven behavior, contextual reasoning, and interactive autonomy. We provide a comprehensive foundation for understanding the architectural components and enabling technologies that distinguish Agentic UAVs from traditional autonomous UAVs. Furthermore, a detailed comparative analysis highlights advancements in autonomy with AI agents, learning, and mission flexibility. This study explores seven high-impact application domains precision agriculture, construction & mining, disaster response, environmental monitoring, infrastructure inspection, logistics, security, and wildlife conservation, illustrating the broad societal value of agentic aerial intelligence. Furthermore, we identify key challenges in technical constraints, regulatory limitations, and data-model reliability, and we present emerging solutions across hardware innovation, learning architectures, and human-AI interaction. Finally, a future roadmap is proposed, outlining pathways toward self-evolving aerial ecosystems, system-level collaboration, and sustainable, equitable deployments. This survey establishes a foundational framework for the future development, deployment, and governance of agentic aerial systems (Agentic UAVs) across diverse societal and industrial domains.
Evaluation of Machine Learning Models in Student Academic Performance Prediction
Authors: A. G. R. Sandeepa, Sanka Mohottala
Date: 2025-06-08 00:00:00
Tasks: feature selection

This research investigates the use of machine learning methods to forecast students' academic performance in a school setting. Students' data with behavioral, academic, and demographic details were used in implementations with standard classical machine learning models including multi-layer perceptron classifier (MLPC). MLPC obtained 86.46% maximum accuracy for test set across all implementations. Under 10-fold cross validation, MLPC obtained 79.58% average accuracy for test set while for train set, it was 99.65%. MLP's better performance over other machine learning models strongly suggest the potential use of neural networks as data-efficient models. Feature selection approach played a crucial role in improving the performance and multiple evaluation approaches were used in order to compare with existing literature. Explainable machine learning methods were utilized to demystify the black box models and to validate the feature selection approach.
Toward Reliable AR-Guided Surgical Navigation: Interactive Deformation Modeling with Data-Driven Biomechanics and Prompts
Authors: Zheng Han, Jun Zhou, Jialun Pei, Jing Qin, Yingfang Fan, Qi Dou
Date: 2025-06-08 00:00:00
Tasks: Anatomy, Computational Efficiency

In augmented reality (AR)-guided surgical navigation, preoperative organ models are superimposed onto the patient's intraoperative anatomy to visualize critical structures such as vessels and tumors. Accurate deformation modeling is essential to maintain the reliability of AR overlays by ensuring alignment between preoperative models and the dynamically changing anatomy. Although the finite element method (FEM) offers physically plausible modeling, its high computational cost limits intraoperative applicability. Moreover, existing algorithms often fail to handle large anatomical changes, such as those induced by pneumoperitoneum or ligament dissection, leading to inaccurate anatomical correspondences and compromised AR guidance. To address these challenges, we propose a data-driven biomechanics algorithm that preserves FEM-level accuracy while improving computational efficiency. In addition, we introduce a novel human-in-the-loop mechanism into the deformation modeling process. This enables surgeons to interactively provide prompts to correct anatomical misalignments, thereby incorporating clinical expertise and allowing the model to adapt dynamically to complex surgical scenarios. Experiments on a publicly available dataset demonstrate that our algorithm achieves a mean target registration error of 3.42 mm. Incorporating surgeon prompts through the interactive framework further reduces the error to 2.78 mm, surpassing state-of-the-art methods in volumetric accuracy. These results highlight the ability of our framework to deliver efficient and accurate deformation modeling while enhancing surgeon-algorithm collaboration, paving the way for safer and more reliable computer-assisted surgeries.
Physics-Informed Teleconnection-Aware Transformer for Global Subseasonal-to-Seasonal Forecasting
Authors: Tengfei Lyu, Weijia Zhang, Hao liu
Date: 2025-06-08 00:00:00

Subseasonal-to-seasonal (S2S) forecasting, which predicts climate conditions from several weeks to months in advance, presents significant challenges due to the chaotic dynamics of atmospheric systems and complex interactions across multiple scales. Current approaches often fail to explicitly model underlying physical processes and teleconnections that are crucial at S2S timescales. We introduce TelePiT, a novel deep learning architecture that enhances global S2S forecasting through integrated multi-scale physics and teleconnection awareness. Our approach consists of three key components: (1) Spherical Harmonic Embedding, which accurately encodes global atmospheric variables onto spherical geometry; (2) Multi-Scale Physics-Informed Neural ODE, which explicitly captures atmospheric physical processes across multiple learnable frequency bands; (3) Teleconnection-Aware Transformer, which models critical global climate interactions through tactfully injecting teleconnection patterns into the self-attention. Extensive experiments demonstrate that TelePiT significantly outperforms state-of-the-art data-driven baselines and operational numerical weather prediction systems, with remarkable improvements for atmospheric variables including a 57.7% reduction in RMSE for 2-meter temperature compared to previous best models.
STAMImputer: Spatio-Temporal Attention MoE for Traffic Data Imputation
Authors: Yiming Wang, Hao Peng, Senzhang Wang, Haohua Du, Chunyang Liu, Jia Wu, Guanlin Wu
Date: 2025-06-09 00:00:00
Tasks: Graph Attention, Imputation, Mixture-of-Experts, Traffic Data Imputation

Traffic data imputation is fundamentally important to support various applications in intelligent transportation systems such as traffic flow prediction. However, existing time-to-space sequential methods often fail to effectively extract features in block-wise missing data scenarios. Meanwhile, the static graph structure for spatial feature propagation significantly constrains the models flexibility in handling the distribution shift issue for the nonstationary traffic data. To address these issues, this paper proposes a SpatioTemporal Attention Mixture of experts network named STAMImputer for traffic data imputation. Specifically, we introduce a Mixture of Experts (MoE) framework to capture latent spatio-temporal features and their influence weights, effectively imputing block missing. A novel Low-rank guided Sampling Graph ATtention (LrSGAT) mechanism is designed to dynamically balance the local and global correlations across road networks. The sampled attention vectors are utilized to generate dynamic graphs that capture real-time spatial correlations. Extensive experiments are conducted on four traffic datasets for evaluation. The result shows STAMImputer achieves significantly performance improvement compared with existing SOTA approaches. Our codes are available at https://github.com/RingBDStack/STAMImupter.
CaliciBoost: Performance-Driven Evaluation of Molecular Representations for Caco-2 Permeability Prediction
Authors: Huong Van Le, Weibin Ren, Junhong Kim, Yukyung Yun, Young Bin Park, Young Jun Kim, Bok Kyung Han, Inho Choi, Jong IL Park, Hwi-Yeol Yun, Jae-Mun Choi
Date: 2025-06-09 00:00:00
Tasks: AutoML, Diversity, Drug Discovery, Feature Importance, feature selection

Caco-2 permeability serves as a critical in vitro indicator for predicting the oral absorption of drug candidates during early-stage drug discovery. To enhance the accuracy and efficiency of computational predictions, we systematically investigated the impact of eight molecular feature representation types including 2D/3D descriptors, structural fingerprints, and deep learning-based embeddings combined with automated machine learning techniques to predict Caco-2 permeability. Using two datasets of differing scale and diversity (TDC benchmark and curated OCHEM data), we assessed model performance across representations and identified PaDEL, Mordred, and RDKit descriptors as particularly effective for Caco-2 prediction. Notably, the AutoML-based model CaliciBoost achieved the best MAE performance. Furthermore, for both PaDEL and Mordred representations, the incorporation of 3D descriptors resulted in a 15.73% reduction in MAE compared to using 2D features alone, as confirmed by feature importance analysis. These findings highlight the effectiveness of AutoML approaches in ADMET modeling and offer practical guidance for feature selection in data-limited prediction tasks.
FairDICE: Fairness-Driven Offline Multi-Objective Reinforcement Learning
Authors: Woosung Kim, Jinho Lee, Jongmin Lee, Byung-Jun Lee
Date: 2025-06-09 00:00:00
Tasks: Fairness, Multi-Objective Reinforcement Learning, reinforcement-learning, Reinforcement Learning

Multi-objective reinforcement learning (MORL) aims to optimize policies in the presence of conflicting objectives, where linear scalarization is commonly used to reduce vector-valued returns into scalar signals. While effective for certain preferences, this approach cannot capture fairness-oriented goals such as Nash social welfare or max-min fairness, which require nonlinear and non-additive trade-offs. Although several online algorithms have been proposed for specific fairness objectives, a unified approach for optimizing nonlinear welfare criteria in the offline setting-where learning must proceed from a fixed dataset-remains unexplored. In this work, we present FairDICE, the first offline MORL framework that directly optimizes nonlinear welfare objective. FairDICE leverages distribution correction estimation to jointly account for welfare maximization and distributional regularization, enabling stable and sample-efficient learning without requiring explicit preference weights or exhaustive weight search. Across multiple offline benchmarks, FairDICE demonstrates strong fairness-aware performance compared to existing baselines.