Tao Du

Vaibhav Bihani, Utkarsh Pratiush, Sajid Mannan et al.

Equivariant graph neural networks force fields (EGraFFs) have shown great promise in modelling complex interactions in atomic systems by exploiting the graphs' inherent symmetries. Recent works have led to a surge in the development of novel architectures that incorporate equivariance-based inductive biases alongside architectural innovations like graph transformers and message passing to model atomic interactions. However, thorough evaluations of these deploying EGraFFs for the downstream task of real-world atomistic simulations, is lacking. To this end, here we perform a systematic benchmarking of 6 EGraFF algorithms (NequIP, Allegro, BOTNet, MACE, Equiformer, TorchMDNet), with the aim of understanding their capabilities and limitations for realistic atomistic simulations. In addition to our thorough evaluation and analysis on eight existing datasets based on the benchmarking literature, we release two new benchmark datasets, propose four new metrics, and three challenging tasks. The new datasets and tasks evaluate the performance of EGraFF to out-of-distribution data, in terms of different crystal structures, temperatures, and new molecules. Interestingly, evaluation of the EGraFF models based on dynamic simulations reveals that having a lower error on energy or force does not guarantee stable or reliable simulation or faithful replication of the atomic structures. Moreover, we find that no model clearly outperforms other models on all datasets and tasks. Importantly, we show that the performance of all the models on out-of-distribution datasets is unreliable, pointing to the need for the development of a foundation model for force fields that can be used in real-world simulations. In summary, this work establishes a rigorous framework for evaluating machine learning force fields in the context of atomic simulations and points to open research challenges within this domain.

Mingyu Ding, Zhenfang Chen, Tao Du et al.

In this work, we propose a unified framework, called Visual Reasoning with Differ-entiable Physics (VRDP), that can jointly learn visual concepts and infer physics models of objects and their interactions from videos and language. This is achieved by seamlessly integrating three components: a visual perception module, a concept learner, and a differentiable physics engine. The visual perception module parses each video frame into object-centric trajectories and represents them as latent scene representations. The concept learner grounds visual concepts (e.g., color, shape, and material) from these object-centric representations based on the language, thus providing prior knowledge for the physics engine. The differentiable physics model, implemented as an impulse-based differentiable rigid-body simulator, performs differentiable physical simulation based on the grounded concepts to infer physical properties, such as mass, restitution, and velocity, by fitting the simulated trajectories into the video observations. Consequently, these learned concepts and physical models can explain what we have seen and imagine what is about to happen in future and counterfactual scenarios. Integrating differentiable physics into the dynamic reasoning framework offers several appealing benefits. More accurate dynamics prediction in learned physics models enables state-of-the-art performance on both synthetic and real-world benchmarks while still maintaining high transparency and interpretability; most notably, VRDP improves the accuracy of predictive and counterfactual questions by 4.5% and 11.5% compared to its best counterpart. VRDP is also highly data-efficient: physical parameters can be optimized from very few videos, and even a single video can be sufficient. Finally, with all physical parameters inferred, VRDP can quickly learn new concepts from a few examples.

Pingchuan Ma, Tao Du, Wojciech Matusik

Tasks in multi-task learning often correlate, conflict, or even compete with each other. As a result, a single solution that is optimal for all tasks rarely exists. Recent papers introduced the concept of Pareto optimality to this field and directly cast multi-task learning as multi-objective optimization problems, but solutions returned by existing methods are typically finite, sparse, and discrete. We present a novel, efficient method that generates locally continuous Pareto sets and Pareto fronts, which opens up the possibility of continuous analysis of Pareto optimal solutions in machine learning problems. We scale up theoretical results in multi-objective optimization to modern machine learning problems by proposing a sample-based sparse linear system, for which standard Hessian-free solvers in machine learning can be applied. We compare our method to the state-of-the-art algorithms and demonstrate its usage of analyzing local Pareto sets on various multi-task classification and regression problems. The experimental results confirm that our algorithm reveals the primary directions in local Pareto sets for trade-off balancing, finds more solutions with different trade-offs efficiently, and scales well to tasks with millions of parameters.

Qi Zhang, Tao Du, Changzheng Tian

The self-driving based on deep reinforcement learning, as the most important application of artificial intelligence, has become a popular topic. Most of the current self-driving methods focus on how to directly learn end-to-end self-driving control strategy from the raw sensory data. Essentially, this control strategy can be considered as a mapping between images and driving behavior, which usually faces a problem of low generalization ability. To improve the generalization ability for the driving behavior, the reinforcement learning method requires extrinsic reward from the real environment, which may damage the car. In order to obtain a good generalization ability in safety, a virtual simulation environment that can be constructed different driving scene is designed by Unity. A theoretical model is established and analyzed in the virtual simulation environment, and it is trained by double Deep Q-network. Then, the trained model is migrated to a scale car in real world. This process is also called a sim2real method. The sim2real training method efficiently handle the these two problems. The simulations and experiments are carried out to evaluate the performance and effectiveness of the proposed algorithm. Finally, it is demonstrated that the scale car in real world obtain the capability for autonomous driving.