Recently, representation learning over graph networks has gained popularity, with various models showing promising results. Despite this, several challenges persist: 1) most methods are designed for static or discrete-time dynamic graphs; 2) existing continuous-time dynamic graph algorithms focus on a single evolving perspective; and 3) many continuous-time dynamic graph approaches necessitate numerous temporal neighbors to capture long-term dependencies. In response, this paper introduces the Multi-Perspective Feedback-Attention Coupling (MPFA) model. MPFA incorporates information from both evolving and raw perspectives, efficiently learning the interleaved dynamics of observed processes. The evolving perspective employs temporal self-attention to distinguish continuously evolving temporal neighbors for information aggregation. Through dynamic updates, this perspective can capture long-term dependencies using a small number of temporal neighbors. Meanwhile, the raw perspective utilizes a feedback attention module with growth characteristic coefficients to aggregate raw neighborhood information. Experimental results on a self-organizing dataset and seven public datasets validate the efficacy and competitiveness of our proposed model.
Modelling temporal networks for dynamic link prediction of new nodes has many real-world applications, such as providing relevant item recommendations to new customers in recommender systems and suggesting appropriate posts to new users on social platforms. Unlike old nodes, new nodes have few historical links, which poses a challenge for the dynamic link prediction task. Most existing dynamic models treat all nodes equally and are not specialized for new nodes, resulting in suboptimal performances. In this paper, we consider dynamic link prediction of new nodes as a few-shot problem and propose a novel model based on the meta-learning principle to effectively mitigate this problem. Specifically, we develop a temporal encoder with a node-level span memory to obtain a new node embedding, and then we use a predictor to determine whether the new node generates a link. To overcome the few-shot challenge, we incorporate the encoder-predictor into the meta-learning paradigm, which can learn two types of implicit information during the formation of the temporal network through span adaptation and node adaptation. The acquired implicit information can serve as model initialisation and facilitate rapid adaptation to new nodes through a fine-tuning process on just a few links. Experiments on three publicly available datasets demonstrate the superior performance of our model compared to existing state-of-the-art methods.
We introduce AbDiffuser, an equivariant and physics-informed diffusion model for the joint generation of antibody 3D structures and sequences. AbDiffuser is built on top of a new representation of protein structure, relies on a novel architecture for aligned proteins, and utilizes strong diffusion priors to improve the denoising process. Our approach improves protein diffusion by taking advantage of domain knowledge and physics-based constraints; handles sequence-length changes; and reduces memory complexity by an order of magnitude enabling backbone and side chain generation. We validate AbDiffuser in silico and in vitro. Numerical experiments showcase the ability of AbDiffuser to generate antibodies that closely track the sequence and structural properties of a reference set. Laboratory experiments confirm that all 16 HER2 antibodies discovered were expressed at high levels and that 57.1% of selected designs were tight binders.
We resolve difficulties in training and sampling from a discrete generative model by learning a smoothed energy function, sampling from the smoothed data manifold with Langevin Markov chain Monte Carlo (MCMC), and projecting back to the true data manifold with one-step denoising. Our Discrete Walk-Jump Sampling formalism combines the maximum likelihood training of an energy-based model and improved sample quality of a score-based model, while simplifying training and sampling by requiring only a single noise level. We evaluate the robustness of our approach on generative modeling of antibody proteins and introduce the distributional conformity score to benchmark protein generative models. By optimizing and sampling from our models for the proposed distributional conformity score, 97-100% of generated samples are successfully expressed and purified and 35% of functional designs show equal or improved binding affinity compared to known functional antibodies on the first attempt in a single round of laboratory experiments. We also report the first demonstration of long-run fast-mixing MCMC chains where diverse antibody protein classes are visited in a single MCMC chain.
* ICLR 2023 Physics for Machine Learning Spotlight
Tactile representation learning (TRL) equips robots with the ability to leverage touch information, boosting performance in tasks such as environment perception and object manipulation. However, the heterogeneity of tactile sensors results in many sensor- and task-specific learning approaches. This limits the efficacy of existing tactile datasets, and the subsequent generalisability of any learning outcome. In this work, we investigate the applicability of vision foundational models to sensor-agnostic TRL, via a simple yet effective transformation technique to feed the heterogeneous sensor readouts into the model. Our approach recasts TRL as a computer vision (CV) problem, which permits the application of various CV techniques for tackling TRL-specific challenges. We evaluate our approach on multiple benchmark tasks, using datasets collected from four different tactile sensors. Empirically, we demonstrate significant improvements in task performance, model robustness, as well as cross-sensor and cross-task knowledge transferability with limited data requirements.
The recipe behind the success of deep learning has been the combination of neural networks and gradient-based optimization. Understanding the behavior of gradient descent however, and particularly its instability, has lagged behind its empirical success. To add to the theoretical tools available to study gradient descent we propose the principal flow (PF), a continuous time flow that approximates gradient descent dynamics. To our knowledge, the PF is the only continuous flow that captures the divergent and oscillatory behaviors of gradient descent, including escaping local minima and saddle points. Through its dependence on the eigendecomposition of the Hessian the PF sheds light on the recently observed edge of stability phenomena in deep learning. Using our new understanding of instability we propose a learning rate adaptation method which enables us to control the trade-off between training stability and test set evaluation performance.
Artificial intelligence (AI) has enormous potential to improve Air Force pilot training by providing actionable feedback to pilot trainees on the quality of their maneuvers and enabling instructor-less flying familiarization for early-stage trainees in low-cost simulators. Historically, AI challenges consisting of data, problem descriptions, and example code have been critical to fueling AI breakthroughs. The Department of the Air Force-Massachusetts Institute of Technology AI Accelerator (DAF-MIT AI Accelerator) developed such an AI challenge using real-world Air Force flight simulator data. The Maneuver ID challenge assembled thousands of virtual reality simulator flight recordings collected by actual Air Force student pilots at Pilot Training Next (PTN). This dataset has been publicly released at Maneuver-ID.mit.edu and represents the first of its kind public release of USAF flight training data. Using this dataset, we have applied a variety of AI methods to separate "good" vs "bad" simulator data and categorize and characterize maneuvers. These data, algorithms, and software are being released as baselines of model performance for others to build upon to enable the AI ecosystem for flight simulator training.
* 10 pages, 7 figures, 4 tables, accepted to and presented at I/ITSEC
The recent proliferation of the research on multi-agent deep reinforcement learning (MDRL) offers an encouraging way to coordinate multiple connected and automated vehicles (CAVs) to pass the intersection. In this paper, we apply a value decomposition-based MDRL approach (QMIX) to control various CAVs in mixed-autonomy traffic of different densities to efficiently and safely pass the non-signalized intersection with fairish fuel consumption. Implementation tricks including network-level improvements, Q value update by TD ($\lambda$), and reward clipping operation are added to the pure QMIX framework, which is expected to improve the convergence speed and the asymptotic performance of the original version. The efficacy of our approach is demonstrated by several evaluation metrics: average speed, the number of collisions, and average fuel consumption per episode. The experimental results show that our approach's convergence speed and asymptotic performance can exceed that of the original QMIX and the proximal policy optimization (PPO), a state-of-the-art reinforcement learning baseline applied to the non-signalized intersection. Moreover, CAVs under the lower traffic flow controlled by our method can improve their average speed without collisions and consume the least fuel. The training is additionally conducted under the doubled traffic density, where the learning reward converges. Consequently, the model with maximal reward and minimum crashes can still guarantee low fuel consumption, but slightly reduce the efficiency of vehicles and induce more collisions than the lower-traffic counterpart, implying the difficulty of generalizing RL policy to more advanced scenarios.
Autonomous drones can operate in remote and unstructured environments, enabling various real-world applications. However, the lack of effective vision-based algorithms has been a stumbling block to achieving this goal. Existing systems often require hand-engineered components for state estimation, planning, and control. Such a sequential design involves laborious tuning, human heuristics, and compounding delays and errors. This paper tackles the vision-based autonomous-drone-racing problem by learning deep sensorimotor policies. We use contrastive learning to extract robust feature representations from the input images and leverage a two-stage learning-by-cheating framework for training a neural network policy. The resulting policy directly infers control commands with feature representations learned from raw images, forgoing the need for globally-consistent state estimation, trajectory planning, and handcrafted control design. Our experimental results indicate that our vision-based policy can achieve the same level of racing performance as the state-based policy while being robust against different visual disturbances and distractors. We believe this work serves as a stepping-stone toward developing intelligent vision-based autonomous systems that control the drone purely from image inputs, like human pilots.
Deep generative models have emerged as a popular machine learning-based approach for inverse design problems in the life sciences. However, these problems often require sampling new designs that satisfy multiple properties of interest in addition to learning the data distribution. This multi-objective optimization becomes more challenging when properties are independent or orthogonal to each other. In this work, we propose a Pareto-compositional energy-based model (pcEBM), a framework that uses multiple gradient descent for sampling new designs that adhere to various constraints in optimizing distinct properties. We demonstrate its ability to learn non-convex Pareto fronts and generate sequences that simultaneously satisfy multiple desired properties across a series of real-world antibody design tasks.