Contextual Molecule Representation Learning from Chemical Reaction Knowledge

In recent years, self-supervised learning has emerged as a powerful tool to harness abundant unlabelled data for representation learning and has been broadly adopted in diverse areas. However, when applied to molecular representation learning (MRL), prevailing techniques such as masked sub-unit reconstruction often fall short, due to the high degree of freedom in the possible combinations of atoms within molecules, which brings insurmountable complexity to the masking-reconstruction paradigm. To tackle this challenge, we introduce REMO, a self-supervised learning framework that takes advantage of well-defined atom-combination rules in common chemistry. Specifically, REMO pre-trains graph/Transformer encoders on 1.7 million known chemical reactions in the literature. We propose two pre-training objectives: Masked Reaction Centre Reconstruction (MRCR) and Reaction Centre Identification (RCI). REMO offers a novel solution to MRL by exploiting the underlying shared patterns in chemical reactions as \textit{context} for pre-training, which effectively infers meaningful representations of common chemistry knowledge. Such contextual representations can then be utilized to support diverse downstream molecular tasks with minimum finetuning, such as affinity prediction and drug-drug interaction prediction. Extensive experimental results on MoleculeACE, ACNet, drug-drug interaction (DDI), and reaction type classification show that across all tested downstream tasks, REMO outperforms the standard baseline of single-molecule masked modeling used in current MRL. Remarkably, REMO is the pioneering deep learning model surpassing fingerprint-based methods in activity cliff benchmarks.

OrthoGAN:High-Precision Image Generation for Teeth Orthodontic Visualization

Patients take care of what their teeth will be like after the orthodontics. Orthodontists usually describe the expectation movement based on the original smile images, which is unconvincing. The growth of deep-learning generative models change this situation. It can visualize the outcome of orthodontic treatment and help patients foresee their future teeth and facial appearance. While previous studies mainly focus on 2D or 3D virtual treatment outcome (VTO) at a profile level, the problem of simulating treatment outcome at a frontal facial image is poorly explored. In this paper, we build an efficient and accurate system for simulating virtual teeth alignment effects in a frontal facial image. Our system takes a frontal face image of a patient with visible malpositioned teeth and the patient's 3D scanned teeth model as input, and progressively generates the visual results of the patient's teeth given the specific orthodontics planning steps from the doctor (i.e., the specification of translations and rotations of individual tooth). We design a multi-modal encoder-decoder based generative model to synthesize identity-preserving frontal facial images with aligned teeth. In addition, the original image color information is used to optimize the orthodontic outcomes, making the results more natural. We conduct extensive qualitative and clinical experiments and also a pilot study to validate our method.