Qi Han

Han Qi, Xinyang Geng, Stefano Rando et al.

In computational chemistry, crystal structure prediction (CSP) is an optimization problem that involves discovering the lowest energy stable crystal structure for a given chemical formula. This problem is challenging as it requires discovering globally optimal designs with the lowest energies on complex manifolds. One approach to tackle this problem involves building simulators based on density functional theory (DFT) followed by running search in simulation, but these simulators are painfully slow. In this paper, we study present and study an alternate, data-driven approach to crystal structure prediction: instead of directly searching for the most stable structures in simulation, we train a surrogate model of the crystal formation energy from a database of existing crystal structures, and then optimize this model with respect to the parameters of the crystal structure. This surrogate model is trained to be conservative so as to prevent exploitation of its errors by the optimizer. To handle optimization in the non-Euclidean space of crystal structures, we first utilize a state-of-the-art graph diffusion auto-encoder (CD-VAE) to convert a crystal structure into a vector-based search space and then optimize a conservative surrogate model of the crystal energy, trained on top of this vector representation. We show that our approach, dubbed LCOMs (latent conservative objective models), performs comparably to the best current approaches in terms of success rate of structure prediction, while also drastically reducing computational cost.

Han Qi, Tao Cai, Xiyue Han

Recently, 3D Gaussian Splatting has dominated novel-view synthesis with its real-time rendering speed and state-of-the-art rendering quality. However, during the rendering process, the use of the Jacobian of the affine approximation of the projection transformation leads to inevitable errors, resulting in blurriness, artifacts and a lack of scene consistency in the final rendered images. To address this issue, we introduce an ellipsoid-based projection method to calculate the projection of Gaussian ellipsoid onto the image plane, which is the primitive of 3D Gaussian Splatting. As our proposed ellipsoid-based projection method cannot handle Gaussian ellipsoids with camera origins inside them or parts lying below $z=0$ plane in the camera space, we designed a pre-filtering strategy. Experiments over multiple widely adopted benchmark datasets show that our ellipsoid-based projection method can enhance the rendering quality of 3D Gaussian Splatting and its extensions.

Han Qi, Yue Wang, Li Zhu

Non-stationary multi-armed bandit (NS-MAB) problems have recently received significant attention. NS-MAB are typically modelled in two scenarios: abruptly changing, where reward distributions remain constant for a certain period and change at unknown time steps, and smoothly changing, where reward distributions evolve smoothly based on unknown dynamics. In this paper, we propose Discounted Thompson Sampling (DS-TS) with Gaussian priors to address both non-stationary settings. Our algorithm passively adapts to changes by incorporating a discounted factor into Thompson Sampling. DS-TS method has been experimentally validated, but analysis of the regret upper bound is currently lacking. Under mild assumptions, we show that DS-TS with Gaussian priors can achieve nearly optimal regret bound on the order of $\tilde{O}(\sqrt{TB_T})$ for abruptly changing and $\tilde{O}(T^β)$ for smoothly changing, where $T$ is the number of time steps, $B_T$ is the number of breakpoints, $β$ is associated with the smoothly changing environment and $\tilde{O}$ hides the parameters independent of $T$ as well as logarithmic terms. Furthermore, empirical comparisons between DS-TS and other non-stationary bandit algorithms demonstrate its competitive performance. Specifically, when prior knowledge of the maximum expected reward is available, DS-TS has the potential to outperform state-of-the-art algorithms.

Xiangyan Sun, Ke Liu, Yuquan Lin et al.

We have developed an end-to-end, retrosynthesis system, named ChemiRise, that can propose complete retrosynthesis routes for organic compounds rapidly and reliably. The system was trained on a processed patent database of over 3 million organic reactions. Experimental reactions were atom-mapped, clustered, and extracted into reaction templates. We then trained a graph convolutional neural network-based one-step reaction proposer using template embeddings and developed a guiding algorithm on the directed acyclic graph (DAG) of chemical compounds to find the best candidate to explore. The atom-mapping algorithm and the one-step reaction proposer were benchmarked against previous studies and showed better results. The final product was demonstrated by retrosynthesis routes reviewed and rated by human experts, showing satisfying functionality and a potential productivity boost in real-life use cases.