Researcher profile

Yuwei Zeng

Yuwei Zeng contributes to research discovery and scholarly infrastructure.

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Published work

3 published item(s)

preprint2026arXiv

Composable Crystals: Controllable Materials Discovery via Concept Learning

De novo crystal generation, a central task in materials discovery, aims to generate crystals that are simultaneously valid, stable, unique, and novel. Existing methods mainly rely on black-box stochastic sampling, providing limited control over how generated structures move beyond the observed distribution. In this paper, we introduce a concept-based compositional framework for crystal generation. We train a vector-quantized variational autoencoder to automatically discover a shared set of reusable crystal concepts, which serve as building blocks for guided generation. These learned concepts naturally exhibit interpretability from both local atomic environments and global symmetry patterns, and generalize to crystals from different distributions. By recombining such concepts, our framework enables controllable exploration of novel crystals beyond the training distribution, rather than relying solely on unconstrained random sampling. To further improve composition efficiency, we introduce a composition generator and iteratively refine it using high-quality samples generated by the model itself. The resulting concept compositions are then used to condition downstream crystal generation. Numerical experiments on MP-20 and Alex-MP-20 show that compositing concepts separately increase base model up to 53.2% and 51.7% on V.S.U.N metric, with particular gains in novelty.

preprint2026arXiv

Crys-JEPA: Accelerating Crystal Discovery via Embedding Screening and Generative Refinement

De novo crystal generation seeks to discover materials that are not merely realistic, but also stable and novel. However, most existing generative models are trained to maximize the likelihood of observed crystals, which encourages samples to stay close to known materials yet not necessarily align with the criteria that matter in discovery. Through an empirical investigation, we show that current crystal generative models are caught in a pronounced stability--novelty trade-off: moving toward the observed distribution preserves stability but limits novelty, whereas moving away from it quickly destroys stability. This suggests that the useful region for discovering crystals that are both stable and novel is extremely narrow. To escape the trade-off, we introduce Crys-JEPA, a joint embedding predictive architecture for crystals that learns an energy-aware latent space preserving formation-energy differences. In this space, stability assessment can be reformulated as an embedding-based comparison against accessible training crystals, reducing the reliance on expensive energy evaluation and task-specific external references. Building on Crys-JEPA, we further develop a screening-and-refinement pipeline that identifies promising generated crystals and reintroduces them to refine the generative model. On MP-20 and Alex-MP-20 datasets, we achieve improvements over baselines up to 81.4% and 82.6% on V.S.U.N metric, respectively.

preprint2020arXiv

Deep Double-Side Learning Ensemble Model for Few-Shot Parkinson Speech Recognition

Diagnosis and therapeutic effect assessment of Parkinson disease based on voice data are very important,but its few-shot learning problem is challenging.Although deep learning is good at automatic feature extraction, it suffers from few-shot learning problem. Therefore, the general effective method is first conduct feature extraction based on prior knowledge, and then carry out feature reduction for subsequent classification. However, there are two major problems: 1) Structural information among speech features has not been mined and new features of higher quality have not been reconstructed. 2) Structural information between data samples has not been mined and new samples with higher quality have not been reconstructed. To solve these two problems, based on the existing Parkinson speech feature data set, a deep double-side learning ensemble model is designed in this paper that can reconstruct speech features and samples deeply and simultaneously. As to feature reconstruction, an embedded deep stacked group sparse auto-encoder is designed in this paper to conduct nonlinear feature transformation, so as to acquire new high-level deep features, and then the deep features are fused with original speech features by L1 regularization feature selection method. As to speech sample reconstruction, a deep sample learning algorithm is designed in this paper based on iterative mean clustering to conduct samples transformation, so as to obtain new high-level deep samples. Finally, the bagging ensemble learning mode is adopted to fuse the deep feature learning algorithm and the deep samples learning algorithm together, thereby constructing a deep double-side learning ensemble model. At the end of this paper, two representative speech datasets of Parkinson's disease were used for verification. The experimental results show that the proposed algorithm are effective.