23 accepted papers
Planning-oriented end-to-end driving models show great promise, yet they fundamentally learn statistical correlations instead of true causal relationships. This vulnerability leads to causal confusion, where models exploit dataset biases as shortcuts, critically harming their reliability and safety
Large language models (LLMs) alignment aims to ensure that the behavior of LLMs meets human preferences. While collecting data from multiple fine-grained, aspect-specific preferences becomes more and more feasible, existing alignment methods typically work on a single preference and thus struggle wi…
Equivariant Graph Neural Networks (EGNNs) have become a widely used approach for modeling 3D atomistic systems. However, mainstream architectures face critical scalability bottlenecks due to the explicit construction of geometric features or dense tensor products on \textit{every} edge. To overcome …
Protein foundation models have advanced rapidly, with most approaches falling into two dominant paradigms. Sequence-only language models (e.g., ESM-2) capture sequence semantics at scale but lack structural grounding. MSA-based predictors (e.g., AlphaFold 2/3) achieve accurate folding by exploiting…
Current chemical large language models (LLMs) predominantly rely on explicit Chain-of-Thought (CoT) to solve complex reasoning problems. However, forcing nonverbal tacit chemical logic into discrete natural language imposes a fundamental ``modality mismatch,'' creating an artificial bottleneck for r…
Training with instance-dependent label noise poses a critical challenge in deep learning, severely impeding model generalization. Existing methods often struggle to break the vicious cycle where corrupted labels degrade feature representations, which in turn impairs noise identification. To overcome
Brain decoding currently faces significant challenges in individual differences, modality alignment, and high-dimensional embeddings. To address individual differences, researchers often use source subject data, which leads to issues such as privacy leakage and heavy data storage burdens. In modalit
Fine-tuning large language models (LLMs) has achieved significant success in downstream tasks. However, as the model size continues to grow, traditional fine-tuning methods have become increasingly impractical due to their high computational and memory costs. This has motivated researchers to explor…
Recent advancements in instruction tuning for large language models (LLMs) suggest that a small, high-quality dataset can significantly equip LLMs with instruction-following capabilities, outperforming large datasets often burdened by quality and redundancy issues. However, the challenge lies in aut
In image classification, the label quality of training data critically influences model generalization, especially for deep neural networks (DNNs). Traditionally, learning from noisy labels (LNL) can improve the generalization of DNNs through complex architectures or a series of robust techniques, b…
Equivariant Graph Neural Networks (EGNNs) have demonstrated significant success in modeling microscale systems, including those in chemistry, biology and materials science. However, EGNNs face substantial computational challenges due to the high cost of constructing edge features via spherical tenso…
Hamiltonian matrix prediction is pivotal in computational chemistry, serving as the foundation for determining a wide range of molecular properties. While SE(3) equivariant graph neural networks have achieved remarkable success in this domain, their substantial computational cost—driven by high-orde…
Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is frequently limited by the substantial computational resources requ…
Predicting the performance of deep learning (DL) models, such as execution time and resource utilization, is crucial for Neural Architecture Search (NAS), DL cluster schedulers, and other technologies that advance deep learning. The representation of a model is the foundation for its performance pre
Computational simulation of chemical and biological systems using *ab initio* molecular dynamics has been a challenge over decades. Researchers have attempted to address the problem with machine learning and fragmentation-based methods. However, the two approaches fail to give a satisfactory descrip…
Most noise cleaning methods adopt one of the correction and filtering modes to build robust models. However, their effectiveness, applicability, and hyper-parameter insensitivity have not been carefully studied. We compare the two cleaning modes via a rebuilt error bound in noisy environments. At th…
This work aims to investigate the problem of 3D modeling using single free-hand sketches, which is one of the most natural ways we humans express ideas. Although sketch-based 3D modeling can drastically make the 3D modeling process more accessible, the sparsity and ambiguity of sketches bring signif…
Physics-Informed Neural Network (PINN) has become a commonly used machine learning approach to solve partial differential equations (PDE). But, facing high-dimensional secondorder PDE problems, PINN will suffer from severe scalability issues since its loss includes second-order derivatives, the comp…
High-dimensional expensive problems are often encountered in the design and optimization of complex robotic and automated systems and distributed computing systems, and they suffer from a time-consuming fitness evaluation process. It is extremely challenging and difficult to produce promising soluti…
Neural networks have shown great potential in accelerating the solution of partial differential equations (PDEs). Recently, there has been a growing interest in introducing physics constraints into training neural PDE solvers to reduce the use of costly data and improve the generalization ability. H…
Evolutionary algorithms are commonly used to solve many complex optimization problems in such fields as robotics, industrial automation, and complex system design. Yet, their performance is limited when dealing with high-dimensional complex problems because they often require enormous computational…
Adversarial texts help explore vulnerabilities in language models, improve model robustness, and explain their working mechanisms. However, existing word-level attack methods trap in a one-to-one attack pattern, i.e., only a single word can be modified in one transformation round, and they ignore th…
Information theoretical based methods have attracted a great attention in recent years, and gained promising results to deal with multi-label data with high dimensionality. However, most of the existing methods are either directly transformed from heuristic single-label feature selection methods or…