24 accepted papers
Immunoglobulins are crucial proteins produced by the immune system to identify and bind to foreign substances, playing an essential role in shielding organisms from infections and diseases. Designing specific antibodies opens new pathways for disease treatment. With the rise of deep learning, AI-dri…
Protein complex formation, a pivotal challenge in contemporary biology, has recently gained interest from the machine learning community, particularly concerning protein-ligand docking tasks. In this paper, we delve into the equally crucial but comparatively under-investigated domain of protein-prot…
Neuronal morphology is essential for studying brain functioning and understanding neurodegenerative disorders. As acquiring real-world morphology data is expensive, computational approaches for morphology generation have been studied. Traditional methods heavily rely on expert-set rules and paramete…
AI-aided drug discovery (AIDD) is gaining popularity due to its potential to make the search for new pharmaceuticals faster, less expensive, and more effective. Despite its extensive use in numerous fields (e.g., ADMET prediction, virtual screening), little research has been conducted on the out-of-…
The ubiquitous use of face recognition has sparked increasing privacy concerns, as unauthorized access to sensitive face images could compromise the information of individuals. This paper presents an in-depth study of the privacy protection of face images' visual information and against recovery. Dr…
Mean ensemble (i.e. averaging predictions from multiple models) is a commonly-used technique in machine learning that improves the performance of each individual model. We formalize it as feature alignment for ensemble in open-set face recognition and generalize it into Bayesian Ensemble Averaging (…
Recent advances in large language models (LLMs), such as ChatGPT, have showcased remarkable zero-shot performance across various NLP tasks. However, the potential of LLMs in personality detection, which involves identifying an individual's personality from their written texts, remains largely unexpl…
Test-time adaptation (TTA) has shown to be effective at tackling distribution shifts between training and testing data by adapting a given model on test samples. However, the online model updating of TTA may be unstable and this is often a key obstacle preventing existing TTA methods from being depl…
Test-time adaptation provides an effective means of tackling the potential distribution shift between model training and inference, by dynamically updating the model at test time. This area has seen fast progress recently, at the effectiveness of handling test shifts. Nonetheless, prior methods stil…
Valuation problems, such as feature interpretation, data valuation and model valuation for ensembles, become increasingly more important in many machine learning applications. Such problems are commonly solved by well-known game-theoretic criteria, such as Shapley value or Banzhaf value. In this wor…
Knowledge distillation (KD) is a widely-used technique that utilizes large networks to improve the performance of compact models. Previous KD approaches usually aim to guide the student to mimic the teacher's behavior completely in the representation space. However, such one-to-one corresponding con…
Retrosynthetic planning plays an important role in the field of organic chemistry, which could generate a synthetic route for the target product. The synthetic route is a series of reactions which are started from the available molecules. The most challenging problem in the generation of the synthet…
"Face recognition technology has been used in many fields due to its high recognition accuracy, including the face unlocking of mobile devices, community access control systems, and city surveillance. As the current high accuracy is guaranteed by very deep network structures, facial images often nee…
The protein tertiary structure largely determines its interaction with other molecules. Despite its importance in various structure-related tasks, fully-supervised data are often time-consuming and costly to obtain. Existing pre-training models mostly focus on amino-acid sequences or multiple sequen…
In real-world applications, data often come in a growing manner, where the data volume and the number of classes may increase dynamically. This will bring a critical challenge for learning: given the increasing data volume or the number of classes, one has to instantaneously adjust the neural model…
Protein secondary structure prediction (PSSP) is an essential task in computational biology. To achieve the accurate PSSP, the general and vital feature engineering is to use multiple sequence alignment (MSA) for Position-Specific Scoring Matrix (PSSM) extraction. However, when only low-quality PSSM…
Recent advances in neural architecture search inspire many channel number search algorithms~(CNS) for convolutional neural networks. To improve searching efficiency, parameter sharing is widely applied, which reuses parameters among different channel configurations. Nevertheless, it is unclear how p…
Deep networks have achieved impressive performance in various domains, but their applications are largely limited by the prohibitive computational overhead. In this paper, we propose a novel algorithm, namely collaborative channel pruning (CCP), to reduce the computational overhead with negligible p…
Modern distributed training of machine learning models often suffers from high communication overhead for synchronizing stochastic gradients and model parameters. In this paper, to reduce the communication complexity, we propose \emph{double quantization}, a general scheme for quantizing both model…
The communication overhead has become a significant bottleneck in data-parallel network with the increasing of model size and data samples. In this work, we propose a new algorithm LPC-SVRG with quantized gradients and its acceleration ALPC-SVRG to effectively reduce the communication complexity wh…
Large-scale distributed optimization is of great importance in various applications. For data-parallel based distributed learning, the inter-node gradient communication often becomes the performance bottleneck. In this paper, we propose the error compensated quantized stochastic gradient descent alg…
Recently, convolutional neural networks (CNN) have demonstrated impressive performance in various computer vision tasks. However, high performance hardware is typically indispensable for the application of CNN models due to the high computation complexity, which prohibits their further extensions. I…
Recently, hashing based approximate nearest neighbors search has attracted much attention. Extensive centralized hashing algorithms have been proposed and achieved promising performance. However, due to the large scale of many applications, the data is often stored or even collected in a distributed…
Recently, hashing based approximate nearest neighbor (ANN) search has attracted much attention. Extensive new algorithms have been developed and successfully applied to different applications. However, two critical problems are rarely mentioned. First, in real-world applications, the data often come…