Binghong Chen

Rui Feng, Qi Zhu, Huan Tran et al.

Recent works have shown the promise of learning pre-trained models for 3D molecular representation. However, existing pre-training models focus predominantly on equilibrium data and largely overlook off-equilibrium conformations. It is challenging to extend these methods to off-equilibrium data because their training objective relies on assumptions of conformations being the local energy minima. We address this gap by proposing a force-centric pretraining model for 3D molecular conformations covering both equilibrium and off-equilibrium data. For off-equilibrium data, our model learns directly from their atomic forces. For equilibrium data, we introduce zero-force regularization and forced-based denoising techniques to approximate near-equilibrium forces. We obtain a unified pre-trained model for 3D molecular representation with over 15 million diverse conformations. Experiments show that, with our pre-training objective, we increase forces accuracy by around 3 times compared to the un-pre-trained Equivariant Transformer model. By incorporating regularizations on equilibrium data, we solved the problem of unstable MD simulations in vanilla Equivariant Transformers, achieving state-of-the-art simulation performance with 2.45 times faster inference time than NequIP. As a powerful molecular encoder, our pre-trained model achieves on-par performance with state-of-the-art property prediction tasks.

Binghong Chen, Tingting Chai, Wei Jiang et al.

Image denoising is essential in low-level vision applications such as photography and automated driving. Existing methods struggle with distinguishing complex noise patterns in real-world scenes and consume significant computational resources due to reliance on Transformer-based models. In this work, the Context-guided Receptance Weighted Key-Value (\M) model is proposed, combining enhanced multi-view feature integration with efficient sequence modeling. Our approach introduces the Context-guided Token Shift (CTS) paradigm, which effectively captures local spatial dependencies and enhance the model's ability to model real-world noise distributions. Additionally, the Frequency Mix (FMix) module extracting frequency-domain features is designed to isolate noise in high-frequency spectra, and is integrated with spatial representations through a multi-view learning process. To improve computational efficiency, the Bidirectional WKV (BiWKV) mechanism is adopted, enabling full pixel-sequence interaction with linear complexity while overcoming the causal selection constraints. The model is validated on multiple real-world image denoising datasets, outperforming the existing state-of-the-art methods quantitatively and reducing inference time up to 40\%. Qualitative results further demonstrate the ability of our model to restore fine details in various scenes.

Lin Chen, Jun Chen, Minghui Qiu et al.

Reconstructing high-resolution rainfall fields is essential for flood forecasting, hydrological modeling, and climate analysis. However, existing spatial interpolation methods-whether based on automatic weather station (AWS) measurements or enhanced with satellite/radar observations often over-smooth critical structures, failing to capture sharp transitions and localized extremes. We introduce RainSeer, a structure-aware reconstruction framework that reinterprets radar reflectivity as a physically grounded structural prior-capturing when, where, and how rain develops. This shift, however, introduces two fundamental challenges: (i) translating high-resolution volumetric radar fields into sparse point-wise rainfall observations, and (ii) bridging the physical disconnect between aloft hydro-meteors and ground-level precipitation. RainSeer addresses these through a physics-informed two-stage architecture: a Structure-to-Point Mapper performs spatial alignment by projecting mesoscale radar structures into localized ground-level rainfall, through a bidirectional mapping, and a Geo-Aware Rain Decoder captures the semantic transformation of hydro-meteors through descent, melting, and evaporation via a causal spatiotemporal attention mechanism. We evaluate RainSeer on two public datasets-RAIN-F (Korea, 2017-2019) and MeteoNet (France, 2016-2018)-and observe consistent improvements over state-of-the-art baselines, reducing MAE by over 13.31% and significantly enhancing structural fidelity in reconstructed rainfall fields.

Rui Feng, Huan Tran, Aubrey Toland et al.

Polymer simulation with both accuracy and efficiency is a challenging task. Machine learning (ML) forcefields have been developed to achieve both the accuracy of ab initio methods and the efficiency of empirical force fields. However, existing ML force fields are usually limited to single-molecule settings, and their simulations are not robust enough. In this paper, we present PolyGET, a new framework for Polymer Forcefields with Generalizable Equivariant Transformers. PolyGET is designed to capture complex quantum interactions between atoms and generalize across various polymer families, using a deep learning model called Equivariant Transformers. We propose a new training paradigm that focuses exclusively on optimizing forces, which is different from existing methods that jointly optimize forces and energy. This simple force-centric objective function avoids competing objectives between energy and forces, thereby allowing for learning a unified forcefield ML model over different polymer families. We evaluated PolyGET on a large-scale dataset of 24 distinct polymer types and demonstrated state-of-the-art performance in force accuracy and robust MD simulations. Furthermore, PolyGET can simulate large polymers with high fidelity to the reference ab initio DFT method while being able to generalize to unseen polymers.

Zelin Zhao, Karan Samel, Binghong Chen et al.

Programs, consisting of semantic and structural information, play an important role in the communication between humans and agents. Towards learning general program executors to unify perception, reasoning, and decision making, we formulate program-guided tasks which require learning to execute a given program on the observed task specification. Furthermore, we propose the Program-guided Transformer (ProTo), which integrates both semantic and structural guidance of a program by leveraging cross-attention and masked self-attention to pass messages between the specification and routines in the program. ProTo executes a program in a learned latent space and enjoys stronger representation ability than previous neural-symbolic approaches. We demonstrate that ProTo significantly outperforms the previous state-of-the-art methods on GQA visual reasoning and 2D Minecraft policy learning datasets. Additionally, ProTo demonstrates better generalization to unseen, complex, and human-written programs.