Sculpting Molecules in 3D: A Flexible Substructure Aware Framework for Text-Oriented Molecular Optimization

The integration of deep learning, particularly AI-Generated Content, with high-quality data derived from ab initio calculations has emerged as a promising avenue for transforming the landscape of scientific research. However, the challenge of designing molecular drugs or materials that incorporate multi-modality prior knowledge remains a critical and complex undertaking. Specifically, achieving a practical molecular design necessitates not only meeting the diversity requirements but also addressing structural and textural constraints with various symmetries outlined by domain experts. In this article, we present an innovative approach to tackle this inverse design problem by formulating it as a multi-modality guidance generation/optimization task. Our proposed solution involves a textural-structure alignment symmetric diffusion framework for the implementation of molecular generation/optimization tasks, namely 3DToMolo. 3DToMolo aims to harmonize diverse modalities, aligning them seamlessly to produce molecular structures adhere to specified symmetric structural and textural constraints by experts in the field. Experimental trials across three guidance generation settings have shown a superior hit generation performance compared to state-of-the-art methodologies. Moreover, 3DToMolo demonstrates the capability to generate novel molecules, incorporating specified target substructures, without the need for prior knowledge. This work not only holds general significance for the advancement of deep learning methodologies but also paves the way for a transformative shift in molecular design strategies. 3DToMolo creates opportunities for a more nuanced and effective exploration of the vast chemical space, opening new frontiers in the development of molecular entities with tailored properties and functionalities.

Diffusion Meets DAgger: Supercharging Eye-in-hand Imitation Learning

A common failure mode for policies trained with imitation is compounding execution errors at test time. When the learned policy encounters states that were not present in the expert demonstrations, the policy fails, leading to degenerate behavior. The Dataset Aggregation, or DAgger approach to this problem simply collects more data to cover these failure states. However, in practice, this is often prohibitively expensive. In this work, we propose Diffusion Meets DAgger (DMD), a method to reap the benefits of DAgger without the cost for eye-in-hand imitation learning problems. Instead of collecting new samples to cover out-of-distribution states, DMD uses recent advances in diffusion models to create these samples with diffusion models. This leads to robust performance from few demonstrations. In experiments conducted for non-prehensile pushing on a Franka Research 3, we show that DMD can achieve a success rate of 80% with as few as 8 expert demonstrations, where naive behavior cloning reaches only 20%. DMD also outperform competing NeRF-based augmentation schemes by 50%.

Leveraging Enhanced Queries of Point Sets for Vectorized Map Construction

In autonomous driving, the high-definition (HD) map plays a crucial role in localization and planning. Recently, several methods have facilitated end-to-end online map construction in DETR-like frameworks. However, little attention has been paid to the potential capabilities of exploring the query mechanism. This paper introduces MapQR, an end-to-end method with an emphasis on enhancing query capabilities for constructing online vectorized maps. Although the map construction is essentially a point set prediction task, MapQR utilizes instance queries rather than point queries. These instance queries are scattered for the prediction of point sets and subsequently gathered for the final matching. This query design, called the scatter-and-gather query, shares content information in the same map element and avoids possible inconsistency of content information in point queries. We further exploit prior information to enhance an instance query by adding positional information embedded from their reference points. Together with a simple and effective improvement of a BEV encoder, the proposed MapQR achieves the best mean average precision (mAP) and maintains good efficiency on both nuScenes and Argoverse 2. In addition, integrating our query design into other models can boost their performance significantly. The code will be available at https://github.com/HXMap/MapQR.

Chu-ko-nu: A Reliable, Efficient, and Anonymously Authentication-Enabled Realization for Multi-Round Secure Aggregation in Federated Learning

Secure aggregation enables federated learning (FL) to perform collaborative training of clients from local gradient updates without exposing raw data. However, existing secure aggregation schemes inevitably perform an expensive fresh setup per round because each client needs to establish fresh input-independent secrets over different rounds. The latest research, Flamingo (S&P 2023), designed a share-transfer-based reusable secret key to support the server continuously performing multiple rounds of aggregation. Nevertheless, the share transfer mechanism it proposed can only be achieved with P probability, which has limited reliability. To tackle the aforementioned problems, we propose a more reliable and anonymously authenticated scheme called Chu-ko-nu for multi-round secure aggregation. Specifically, in terms of share transfer, Chu-ko-nu breaks the probability P barrier by supplementing a redistribution process of secret key components (the sum of all components is the secret key), thus ensuring the reusability of the secret key. Based on this reusable secret key, Chu-ko-nu can efficiently perform consecutive aggregation in the following rounds. Furthermore, considering the client identity authentication and privacy protection issue most approaches ignore, Chu-ko-nu introduces a zero-knowledge proof-based authentication mechanism. It can support clients anonymously participating in FL training and enables the server to authenticate clients effectively in the presence of various attacks. Rigorous security proofs and extensive experiments demonstrated that Chu-ko-nu can provide reliable and anonymously authenticated aggregation for FL with low aggregation costs, at least a 21.02% reduction compared to the state-of-the-art schemes.

Enhancing Temporal Knowledge Graph Forecasting with Large Language Models via Chain-of-History Reasoning

Temporal Knowledge Graph (TKG) forecasting aims to predict future facts based on given histories. Most recent graph-based models excel at capturing structural information within TKGs but lack semantic comprehension abilities. Nowadays, with the surge of LLMs, the LLM-based TKG prediction model has emerged. However, the existing LLM-based model exhibits three shortcomings: (1) It only focuses on the first-order history for prediction while ignoring high-order historical information, resulting in the provided information for LLMs being extremely limited. (2) LLMs struggle with optimal reasoning performance under heavy historical information loads. (3) For TKG prediction, the temporal reasoning capability of LLM alone is limited. To address the first two challenges, we propose Chain-of-History (CoH) reasoning which explores high-order histories step-by-step, achieving effective utilization of high-order historical information for LLMs on TKG prediction. To address the third issue, we design CoH as a paly-and-plug module to enhance the performance of graph-based models for TKG prediction. Extensive experiments on three datasets and backbones demonstrate the effectiveness of CoH.

Your Large Language Model is Secretly a Fairness Proponent and You Should Prompt it Like One

The widespread adoption of large language models (LLMs) underscores the urgent need to ensure their fairness. However, LLMs frequently present dominant viewpoints while ignoring alternative perspectives from minority parties, resulting in potential biases. We hypothesize that these fairness-violating behaviors occur because LLMs express their viewpoints using a human personality that represents the majority of training data. In response to this, we validate that prompting LLMs with specific roles can allow LLMs to express diverse viewpoints. Building on this insight and observation, we develop FairThinking, a pipeline designed to automatically generate roles that enable LLMs to articulate diverse perspectives for fair expressions. To evaluate FairThinking, we create a dataset with a thousand items covering three fairness-related topics and conduct experiments on GPT-3.5, GPT-4, Llama2, and Mistral to demonstrate its superior performance.

Multi-target Detection for Reconfigurable Holographic Surfaces Enabled Radar

Multi-target detection is one of the primary tasks in radar-based localization and sensing, typically built on phased array antennas. However, the bulky hardware in the phased array restricts its potential for enhancing detection accuracy, since the cost and power of the phased array can become unaffordable as its physical aperture scales up to pursue higher beam shaping capabilities. To resolve this issue, we propose a radar system enabled by reconfigurable holographic surfaces (RHSs), a novel meta-surface antenna composed of meta-material elements with cost-effective and power-efficient hardware, which performs multi-target detection in an adaptive manner. Different from the phase-control structure in the phased array, the RHS is able to apply beamforming by controlling the radiation amplitudes of its elements. Consequently, traditional beamforming schemes designed for phased arrays cannot be directly applied to RHSs due to this structural difference. To tackle this challenge, a waveform and amplitude optimization algorithm (WAOA) is designed to jointly optimize the radar waveform and RHS amplitudes in order to improve the detection accuracy. Simulation results reveal that the proposed RHS-enabled radar increases the probability of detection by 0.13 compared to phased array radars when six iterations of adaptive detection are performed given the same hardware cost.

Modeling Spoof Noise by De-spoofing Diffusion and its Application in Face Anti-spoofing

Face anti-spoofing is crucial for ensuring the security and reliability of face recognition systems. Several existing face anti-spoofing methods utilize GAN-like networks to detect presentation attacks by estimating the noise pattern of a spoof image and recovering the corresponding genuine image. But GAN's limited face appearance space results in the denoised faces cannot cover the full data distribution of genuine faces, thereby undermining the generalization performance of such methods. In this work, we present a pioneering attempt to employ diffusion models to denoise a spoof image and restore the genuine image. The difference between these two images is considered as the spoof noise, which can serve as a discriminative cue for face anti-spoofing. We evaluate our proposed method on several intra-testing and inter-testing protocols, where the experimental results showcase the effectiveness of our method in achieving competitive performance in terms of both accuracy and generalization.

DREAM: Debugging and Repairing AutoML Pipelines

Deep Learning models have become an integrated component of modern software systems. In response to the challenge of model design, researchers proposed Automated Machine Learning (AutoML) systems, which automatically search for model architecture and hyperparameters for a given task. Like other software systems, existing AutoML systems suffer from bugs. We identify two common and severe bugs in AutoML, performance bug (i.e., searching for the desired model takes an unreasonably long time) and ineffective search bug (i.e., AutoML systems are not able to find an accurate enough model). After analyzing the workflow of AutoML, we observe that existing AutoML systems overlook potential opportunities in search space, search method, and search feedback, which results in performance and ineffective search bugs. Based on our analysis, we design and implement DREAM, an automatic debugging and repairing system for AutoML systems. It monitors the process of AutoML to collect detailed feedback and automatically repairs bugs by expanding search space and leveraging a feedback-driven search strategy. Our evaluation results show that DREAM can effectively and efficiently repair AutoML bugs.

Automatic Implementation of Neural Networks through Reaction Networks -- Part I: Circuit Design and Convergence Analysis

Information processing relying on biochemical interactions in the cellular environment is essential for biological organisms. The implementation of molecular computational systems holds significant interest and potential in the fields of synthetic biology and molecular computation. This two-part article aims to introduce a programmable biochemical reaction network (BCRN) system endowed with mass action kinetics that realizes the fully connected neural network (FCNN) and has the potential to act automatically in vivo. In part I, the feedforward propagation computation, the backpropagation component, and all bridging processes of FCNN are ingeniously designed as specific BCRN modules based on their dynamics. This approach addresses a design gap in the biochemical assignment module and judgment termination module and provides a novel precise and robust realization of bi-molecular reactions for the learning process. Through equilibrium approaching, we demonstrate that the designed BCRN system achieves FCNN functionality with exponential convergence to target computational results, thereby enhancing the theoretical support for such work. Finally, the performance of this construction is further evaluated on two typical logic classification problems.