Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the feasibility of long-term simulations. We propose a novel approach that formulates MD simulation as a time-series forecasting problem, enabling advanced forecasting models to predict atomic trajectories via displacements rather than absolute positions. We incorporate a physics-informed loss and inference mechanism based on DFT-parametrised pair-wise Morse potential functions that penalize unphysical atomic proximity to enforce physical plausibility. Our method consistently surpasses standard baselines in simulation accuracy across diverse materials. The results highlight the importance of incorporating physics knowledge to enhance the reliability and precision of atomic trajectory forecasting. Remarkably, it enables stable modeling of thousands of MD steps in minutes, offering a scalable alternative to costly DFT simulations.

Federated domain generalization (FedDG) addresses distribution shifts among clients in a federated learning frame-work. FedDG methods aggregate the parameters of locally trained client models to form a global model that generalizes to unseen clients while preserving data privacy. While improving the generalization capability of the global model, many existing approaches in FedDG jeopardize privacy by sharing statistics of client data between themselves. Our solution addresses this problem by contributing new ways to perform local client training and model aggregation. To improve local client training, we enforce (domain) invariance across local models with the help of a novel technique, latent space inversion, which enables better client privacy. When clients are not i.i.d, aggregating their local models may discard certain local adaptations. To overcome this, we propose an important weight aggregation strategy to prioritize parameters that significantly influence predictions of local models during aggregation. Our extensive experiments show that our approach achieves superior results over state-of-the-art methods with less communication overhead. Our code is available here.

The rise of big data and big compute has brought modern neural networks to many walks of digital life, thanks to the relative ease of constructing large models that scale to the real world. Current successes of Transformers and self-supervised pretraining on massive data have led some to believe that deep neural networks will be able to do almost everything once we have sufficient data and computational resources. However, neural networks are fast to exploit surface statistics but fail miserably to generalize to novel combinations. This is because they are not designed for deliberate reasoning -- the capacity to deliberately deduce new knowledge out of the contextualized data. This tutorial reviews recent developments to extend the capacity of neural networks to "learning-to-reason'' from data, where the task is to determine if the data entails a conclusion. This capacity opens up new ways to generate insights from data through arbitrary compositional querying without the need of predefining a narrow set of tasks. The tutorial consists of four parts. The first part covers the learning-to-reason framework, and explains how neural networks can serve as a strong backbone for reasoning through its natural operations such as binding, attention & dynamic computational graphs. The second part goes into more detail on how neural networks perform reasoning over unstructured and structured data, and across modalities. The third part reviews neural memories and their role in reasoning. The last part discusses generalization to novel combinations, under less supervision and with more knowledge.

One of the core tasks in multi-view learning is to capture relations among views. For sequential data, the relations not only span across views, but also extend throughout the view length to form long-term intra-view and inter-view interactions. In this paper, we present a new memory augmented neural network that aims to model these complex interactions between two asynchronous sequential views. Our model uses two encoders for reading from and writing to two external memories for encoding input views. The intra-view interactions and the long-term dependencies are captured by the use of memories during this encoding process. There are two modes of memory accessing in our system: late-fusion and early-fusion, corresponding to late and early inter-view interactions. In the late-fusion mode, the two memories are separated, containing only view-specific contents. In the early-fusion mode, the two memories share the same addressing space, allowing cross-memory accessing. In both cases, the knowledge from the memories will be combined by a decoder to make predictions over the output space. The resulting dual memory neural computer is demonstrated on a comprehensive set of experiments, including a synthetic task of summing two sequences and the tasks of drug prescription and disease progression in healthcare. The results demonstrate competitive performance over both traditional algorithms and deep learning methods designed for multi-view problems.