arXiv subjects

Junkai Ji

Publications and source records attributed to Junkai Ji.

23 records · Page 2Linked to original sources

arXiv2025

IBEX: Information-Bottleneck-EXplored Coarse-to-Fine Molecular Generation under Limited Data

Three-dimensional generative models increasingly drive structure-based drug discovery, yet it remains constrained by the scarce publicly available protein-ligand complexes. Under such data scarcity, almost all existing pipelines struggle to learn transferable geometric priors and consequently overfit to training-set biases. As such, we present IBEX, an Information-Bottleneck-EXplored coarse-to-fine pipeline to tackle the chronic shortage of protein-ligand complex data in structure-based drug design. Specifically, we use PAC-Bayesian information-bottleneck theory to quantify the information density of each sample. This analysis reveals how different masking strategies affect generalization and indicates that, compared with conventional de novo generation, the constrained Scaffold Hopping task endows the model with greater effective capacity and improved transfer performance. IBEX retains the original TargetDiff architecture and hyperparameters for training to generate molecules compatible with the binding pocket; it then applies an L-BFGS optimization step to finely refine each conformation by optimizing five physics-based terms and adjusting six translational and rotational degrees of freedom in under one second. With only these modifications, IBEX raises the zero-shot docking success rate on CBGBench CrossDocked2020-based from 53% to 64%, improves the mean Vina score from $-7.41 kcal mol^{-1}$ to $-8.07 kcal mol^{-1}$, and achieves the best median Vina energy in 57 of 100 pockets versus 3 for the original TargetDiff. IBEX also increases the QED by 25%, achieves state-of-the-art validity and diversity, and markedly reduces extrapolation error.

cs.LG↗

arXiv2025

MODA: A Unified 3D Diffusion Framework for Multi-Task Target-Aware Molecular Generation

Three-dimensional molecular generators based on diffusion models can now reach near-crystallographic accuracy, yet they remain fragmented across tasks. SMILES-only inputs, two-stage pretrain-finetune pipelines, and one-task-one-model practices hinder stereochemical fidelity, task alignment, and zero-shot transfer. We introduce MODA, a diffusion framework that unifies fragment growing, linker design, scaffold hopping, and side-chain decoration with a Bayesian mask scheduler. During training, a contiguous spatial fragment is masked and then denoised in one pass, enabling the model to learn shared geometric and chemical priors across tasks. Multi-task training yields a universal backbone that surpasses six diffusion baselines and three training paradigms on substructure, chemical property, interaction, and geometry. Model-C reduces ligand-protein clashes and substructure divergences while maintaining Lipinski compliance, whereas Model-B preserves similarity but trails in novelty and binding affinity. Zero-shot de novo design and lead-optimisation tests confirm stable negative Vina scores and high improvement rates without force-field refinement. These results demonstrate that a single-stage multi-task diffusion routine can replace two-stage workflows for structure-based molecular design.

q-bio.BM↗

arXiv2025

A Dual-Directional Context-Aware Test-Time Learning for Text Classification

Text classification assigns text to predefined categories. Traditional methods struggle with complex structures and long-range dependencies. Deep learning with recurrent neural networks and Transformer models has improved feature extraction and context awareness. However, these models still trade off interpretability, efficiency and contextual range. We propose the Dynamic Bidirectional Elman Attention Network (DBEAN). DBEAN combines bidirectional temporal modeling and self-attention. It dynamically weights critical input segments and preserves computational efficiency.

cs.CL↗

arXiv2024

Dockformer: A transformer-based molecular docking paradigm for large-scale virtual screening

Molecular docking is a crucial step in drug development, which enables the virtual screening of compound libraries to identify potential ligands that target proteins of interest. However, the computational complexity of traditional docking models increases as the size of the compound library increases. Recently, deep learning algorithms can provide data-driven research and development models to increase the speed of the docking process. Unfortunately, few models can achieve superior screening performance compared to that of traditional models. Therefore, a novel deep learning-based docking approach named Dockformer is introduced in this study. Dockformer leverages multimodal information to capture the geometric topology and structural knowledge of molecules and can directly generate binding conformations with the corresponding confidence measures in an end-to-end manner. The experimental results show that Dockformer achieves success rates of 90.53% and 82.71% on the PDBbind core set and PoseBusters benchmarks, respectively, and more than a 100-fold increase in the inference process speed, outperforming almost all state-of-the-art docking methods. In addition, the ability of Dockformer to identify the main protease inhibitors of coronaviruses is demonstrated in a real-world virtual screening scenario. Considering its high docking accuracy and screening efficiency, Dockformer can be regarded as a powerful and robust tool in the field of drug design.

cs.LG↗

arXiv2024

TransMUSIC: A Transformer-Aided Subspace Method for DOA Estimation with Low-Resolution ADCs

Direction of arrival (DOA) estimation employing low-resolution analog-to-digital convertors (ADCs) has emerged as a challenging and intriguing problem, particularly with the rise in popularity of large-scale arrays. The substantial quantization distortion complicates the extraction of signal and noise subspaces from the quantized data. To address this issue, this paper introduces a novel approach that leverages the Transformer model to aid the subspace estimation. In this model, multiple snapshots are processed in parallel, enabling the capture of global correlations that span them. The learned subspace empowers us to construct the MUSIC spectrum and perform gridless DOA estimation using a neural network-based peak finder. Additionally, the acquired subspace encodes the vital information of model order, allowing us to determine the exact number of sources. These integrated components form a unified algorithmic framework referred to as TransMUSIC. Numerical results demonstrate the superiority of the TransMUSIC algorithm, even when dealing with one-bit quantized data. The results highlight the potential of Transformer-based techniques in DOA estimation.

eess.SP↗