PAL -- Parallel active learning for machine-learned potentials

Constructing datasets representative of the target domain is essential for training effective machine learning models. Active learning (AL) is a promising method that iteratively extends training data to enhance model performance while minimizing data acquisition costs. However, current AL workflows often require human intervention and lack parallelism, leading to inefficiencies and underutilization of modern computational resources. In this work, we introduce PAL, an automated, modular, and parallel active learning library that integrates AL tasks and manages their execution and communication on shared- and distributed-memory systems using the Message Passing Interface (MPI). PAL provides users with the flexibility to design and customize all components of their active learning scenarios, including machine learning models with uncertainty estimation, oracles for ground truth labeling, and strategies for exploring the target space. We demonstrate that PAL significantly reduces computational overhead and improves scalability, achieving substantial speed-ups through asynchronous parallelization on CPU and GPU hardware. Applications of PAL to several real-world scenarios - including ground-state reactions in biomolecular systems, excited-state dynamics of molecules, simulations of inorganic clusters, and thermo-fluid dynamics - illustrate its effectiveness in accelerating the development of machine learning models. Our results show that PAL enables efficient utilization of high-performance computing resources in active learning workflows, fostering advancements in scientific research and engineering applications.

LISAC: Learned Coded Waveform Design for ISAC with OFDM

We propose a novel deep learning based method to design a coded waveform for integrated sensing and communication (ISAC) system based on orthogonal frequency-division multiplexing (OFDM). Our ultimate goal is to design a coded waveform, which is capable of providing satisfactory sensing performance of the target while maintaining high communication quality measured in terms of the bit error rate (BER). The proposed LISAC provides an improved waveform design with the assistance of deep neural networks for the encoding and decoding of the information bits. In particular, the transmitter, parameterized by a recurrent neural network (RNN), encodes the input bit sequence into the transmitted waveform for both sensing and communications. The receiver employs a RNN-based decoder to decode the information bits while the transmitter senses the target via maximum likelihood detection. We optimize the system considering both the communication and sensing performance. Simulation results show that the proposed LISAC waveform achieves a better trade-off curve compared to existing alternatives.

Parameter-Efficient Fine-Tuning in Spectral Domain for Point Cloud Learning

Recently, leveraging pre-training techniques to enhance point cloud models has become a hot research topic. However, existing approaches typically require full fine-tuning of pre-trained models to achieve satisfied performance on downstream tasks, accompanying storage-intensive and computationally demanding. To address this issue, we propose a novel Parameter-Efficient Fine-Tuning (PEFT) method for point cloud, called PointGST (Point cloud Graph Spectral Tuning). PointGST freezes the pre-trained model and introduces a lightweight, trainable Point Cloud Spectral Adapter (PCSA) to fine-tune parameters in the spectral domain. The core idea is built on two observations: 1) The inner tokens from frozen models might present confusion in the spatial domain; 2) Task-specific intrinsic information is important for transferring the general knowledge to the downstream task. Specifically, PointGST transfers the point tokens from the spatial domain to the spectral domain, effectively de-correlating confusion among tokens via using orthogonal components for separating. Moreover, the generated spectral basis involves intrinsic information about the downstream point clouds, enabling more targeted tuning. As a result, PointGST facilitates the efficient transfer of general knowledge to downstream tasks while significantly reducing training costs. Extensive experiments on challenging point cloud datasets across various tasks demonstrate that PointGST not only outperforms its fully fine-tuning counterpart but also significantly reduces trainable parameters, making it a promising solution for efficient point cloud learning. It improves upon a solid baseline by +2.28%, 1.16%, and 2.78%, resulting in 99.48%, 97.76%, and 96.18% on the ScanObjNN OBJ BG, OBJ OBLY, and PB T50 RS datasets, respectively. This advancement establishes a new state-of-the-art, using only 0.67% of the trainable parameters.

BEVWorld: A Multimodal World Model for Autonomous Driving via Unified BEV Latent Space

World models are receiving increasing attention in autonomous driving for their ability to predict potential future scenarios. In this paper, we present BEVWorld, a novel approach that tokenizes multimodal sensor inputs into a unified and compact Bird's Eye View (BEV) latent space for environment modeling. The world model consists of two parts: the multi-modal tokenizer and the latent BEV sequence diffusion model. The multi-modal tokenizer first encodes multi-modality information and the decoder is able to reconstruct the latent BEV tokens into LiDAR and image observations by ray-casting rendering in a self-supervised manner. Then the latent BEV sequence diffusion model predicts future scenarios given action tokens as conditions. Experiments demonstrate the effectiveness of BEVWorld in autonomous driving tasks, showcasing its capability in generating future scenes and benefiting downstream tasks such as perception and motion prediction. Code will be available at https://github.com/zympsyche/BevWorld.

Stephanie: Step-by-Step Dialogues for Mimicking Human Interactions in Social Conversations

In the rapidly evolving field of natural language processing, dialogue systems primarily employ a single-step dialogue paradigm. Although this paradigm is efficient, it lacks the depth and fluidity of human interactions and does not appear natural. We introduce a novel \textbf{Step}-by-Step Dialogue Paradigm (Stephanie), designed to mimic the ongoing dynamic nature of human conversations. By employing a dual learning strategy and a further-split post-editing method, we generated and utilized a high-quality step-by-step dialogue dataset to fine-tune existing large language models, enabling them to perform step-by-step dialogues. We thoroughly present Stephanie. Tailored automatic and human evaluations are conducted to assess its effectiveness compared to the traditional single-step dialogue paradigm. We will release code, Stephanie datasets, and Stephanie LLMs to facilitate the future of chatbot eras.

Full-Space Wireless Sensing Enabled by Multi-Sector Intelligent Surfaces

The multi-sector intelligent surface (IS), benefiting from a smarter wave manipulation capability, has been shown to enhance channel gain and offer full-space coverage in communications. However, the benefits of multi-sector IS in wireless sensing remain unexplored. This paper introduces the application of multi-sector IS for wireless sensing/localization. Specifically, we propose a new self-sensing system, where an active source controller uses the multi-sector IS geometry to reflect/scatter the emitted signals towards the entire space, thereby achieving full-space coverage for wireless sensing. Additionally, dedicated sensors are installed aligned with the IS elements at each sector, which collect echo signals from the target and cooperate to sense the target angle. In this context, we develop a maximum likelihood estimator of the target angle for the proposed multi-sector IS self-sensing system, along with the corresponding theoretical limits defined by the Cram\'er-Rao Bound. The analysis reveals that the advantages of the multi-sector IS self-sensing system stem from two aspects: enhancing the probing power on targets (thereby improving power efficiency) and increasing the rate of target angle (thereby enhancing the transceiver's sensitivity to target angles). Finally, our analysis and simulations confirm that the multi-sector IS self-sensing system, particularly the 4-sector architecture, achieves full-space sensing capability beyond the single-sector IS configuration. Furthermore, similarly to communications, employing directive antenna patterns on each sector's IS elements and sensors significantly enhances sensing capabilities. This enhancement originates from both aspects of improved power efficiency and target angle sensitivity, with the former also being observed in communications while the latter being unique in sensing.

Channel Estimation and Beamforming for Beyond Diagonal Reconfigurable Intelligent Surfaces

Beyond diagonal reconfigurable intelligent surface (BD-RIS) is a new advance and generalization of the RIS technique. BD-RIS breaks through the isolation between RIS elements by creatively introducing inter-element connections, thereby enabling smarter wave manipulation and enlarging coverage. However, exploring proper channel estimation schemes suitable for BD-RIS aided communication systems still remains an open problem. In this paper, we study channel estimation and beamforming design for BD-RIS aided multi-antenna systems. We first describe the channel estimation strategy based on the least square (LS) method, derive the mean square error (MSE) of the LS estimation, and formulate the joint pilot sequence and BD-RIS design problem with unique constraints induced by BD-RIS architectures. Specifically, we propose an efficient pilot sequence and BD-RIS design which theoretically guarantees to achieve the minimum MSE. With the estimated channel, we then consider two BD-RIS scenarios and propose beamforming design algorithms. Finally, we provide simulation results to verify the effectiveness of the proposed channel estimation scheme and beamforming design algorithms. We also show that more interelement connections in BD-RIS improves the performance while increasing the training overhead for channel estimation.

Histo-Genomic Knowledge Distillation For Cancer Prognosis From Histopathology Whole Slide Images

Histo-genomic multi-modal methods have recently emerged as a powerful paradigm, demonstrating significant potential for improving cancer prognosis. However, genome sequencing, unlike histopathology imaging, is still not widely accessible in underdeveloped regions, limiting the application of these multi-modal approaches in clinical settings. To address this, we propose a novel Genome-informed Hyper-Attention Network, termed G-HANet, which is capable of effectively distilling the histo-genomic knowledge during training to elevate uni-modal whole slide image (WSI)-based inference for the first time. Compared with traditional knowledge distillation methods (i.e., teacher-student architecture) in other tasks, our end-to-end model is superior in terms of training efficiency and learning cross-modal interactions. Specifically, the network comprises the cross-modal associating branch (CAB) and hyper-attention survival branch (HSB). Through the genomic data reconstruction from WSIs, CAB effectively distills the associations between functional genotypes and morphological phenotypes and offers insights into the gene expression profiles in the feature space. Subsequently, HSB leverages the distilled histo-genomic associations as well as the generated morphology-based weights to achieve the hyper-attention modeling of the patients from both histopathology and genomic perspectives to improve cancer prognosis. Extensive experiments are conducted on five TCGA benchmarking datasets and the results demonstrate that G-HANet significantly outperforms the state-of-the-art WSI-based methods and achieves competitive performance with genome-based and multi-modal methods. G-HANet is expected to be explored as a useful tool by the research community to address the current bottleneck of insufficient histo-genomic data pairing in the context of cancer prognosis and precision oncology.

Unveiling the Generalization Power of Fine-Tuned Large Language Models

While Large Language Models (LLMs) have demonstrated exceptional multitasking abilities, fine-tuning these models on downstream, domain-specific datasets is often necessary to yield superior performance on test sets compared to their counterparts without fine-tuning. However, the comprehensive effects of fine-tuning on the LLMs' generalization ability are not fully understood. This paper delves into the differences between original, unmodified LLMs and their fine-tuned variants. Our primary investigation centers on whether fine-tuning affects the generalization ability intrinsic to LLMs. To elaborate on this, we conduct extensive experiments across five distinct language tasks on various datasets. Our main findings reveal that models fine-tuned on generation and classification tasks exhibit dissimilar behaviors in generalizing to different domains and tasks. Intriguingly, we observe that integrating the in-context learning strategy during fine-tuning on generation tasks can enhance the model's generalization ability. Through this systematic investigation, we aim to contribute valuable insights into the evolving landscape of fine-tuning practices for LLMs.

CLEAN-EVAL: Clean Evaluation on Contaminated Large Language Models

We are currently in an era of fierce competition among various large language models (LLMs) continuously pushing the boundaries of benchmark performance. However, genuinely assessing the capabilities of these LLMs has become a challenging and critical issue due to potential data contamination, and it wastes dozens of time and effort for researchers and engineers to download and try those contaminated models. To save our precious time, we propose a novel and useful method, Clean-Eval, which mitigates the issue of data contamination and evaluates the LLMs in a cleaner manner. Clean-Eval employs an LLM to paraphrase and back-translate the contaminated data into a candidate set, generating expressions with the same meaning but in different surface forms. A semantic detector is then used to filter the generated low-quality samples to narrow down this candidate set. The best candidate is finally selected from this set based on the BLEURT score. According to human assessment, this best candidate is semantically similar to the original contamination data but expressed differently. All candidates can form a new benchmark to evaluate the model. Our experiments illustrate that Clean-Eval substantially restores the actual evaluation results on contaminated LLMs under both few-shot learning and fine-tuning scenarios.