The generation of molecules with desired properties has become increasingly popular, revolutionizing the way scientists design molecular structures and providing valuable support for chemical and drug design. However, despite the potential of language models in molecule generation, they face challenges such as generating syntactically or chemically flawed molecules, having narrow domain focus, and struggling to create diverse and feasible molecules due to limited annotated data or external molecular databases. To tackle these challenges, we introduce MolGen, a pre-trained molecular language model tailored specifically for molecule generation. Through the reconstruction of over 100 million molecular SELFIES, MolGen internalizes structural and grammatical insights. This is further enhanced by domain-agnostic molecular prefix tuning, fostering robust knowledge transfer across diverse domains. Importantly, our chemical feedback paradigm steers the model away from molecular hallucinations, ensuring alignment between the model's estimated probabilities and real-world chemical preferences. Extensive experiments on well-known benchmarks underscore MolGen's optimization capabilities in properties such as penalized logP, QED, and molecular docking. Additional analyses confirm its proficiency in accurately capturing molecule distributions, discerning intricate structural patterns, and efficiently exploring the chemical space. Code is available at //github.com/zjunlp/MolGen.
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ACM/IEEE第23屆模型驅動工程語言和系統國際會議，是模型驅動軟件和系統工程的首要會議系列，由ACM-SIGSOFT和IEEE-TCSE支持組織。自1998年以來，模型涵蓋了建模的各個方面，從語言和方法到工具和應用程序。模特的參加者來自不同的背景，包括研究人員、學者、工程師和工業專業人士。MODELS 2019是一個論壇，參與者可以圍繞建模和模型驅動的軟件和系統交流前沿研究成果和創新實踐經驗。今年的版本將為建模社區提供進一步推進建模基礎的機會，并在網絡物理系統、嵌入式系統、社會技術系統、云計算、大數據、機器學習、安全、開源等新興領域提出建模的創新應用以及可持續性。
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As reinforcement learning techniques are increasingly applied to real-world decision problems, attention has turned to how these algorithms use potentially sensitive information. We consider the task of training a policy that maximizes reward while minimizing disclosure of certain sensitive state variables through the actions. We give examples of how this setting covers real-world problems in privacy for sequential decision-making. We solve this problem in the policy gradients framework by introducing a regularizer based on the mutual information (MI) between the sensitive state and the actions. We develop a model-based stochastic gradient estimator for optimization of privacy-constrained policies. We also discuss an alternative MI regularizer that serves as an upper bound to our main MI regularizer and can be optimized in a model-free setting, and a powerful direct estimator that can be used in an environment with differentiable dynamics. We contrast previous work in differentially-private RL to our mutual-information formulation of information disclosure. Experimental results show that our training method results in policies that hide the sensitive state, even in challenging high-dimensional tasks.
Learning complex trajectories from demonstrations in robotic tasks has been effectively addressed through the utilization of Dynamical Systems (DS). State-of-the-art DS learning methods ensure stability of the generated trajectories; however, they have three shortcomings: a) the DS is assumed to have a single attractor, which limits the diversity of tasks it can achieve, b) state derivative information is assumed to be available in the learning process and c) the state of the DS is assumed to be measurable at inference time. We propose a class of provably stable latent DS with possibly multiple attractors, that inherit the training methods of Neural Ordinary Differential Equations, thus, dropping the dependency on state derivative information. A diffeomorphic mapping for the output and a loss that captures time-invariant trajectory similarity are proposed. We validate the efficacy of our approach through experiments conducted on a public dataset of handwritten shapes and within a simulated object manipulation task.
A central characteristic of Bayesian statistics is the ability to consistently incorporate prior knowledge into various modeling processes. In this paper, we focus on translating domain expert knowledge into corresponding prior distributions over model parameters, a process known as prior elicitation. Expert knowledge can manifest itself in diverse formats, including information about raw data, summary statistics, or model parameters. A major challenge for existing elicitation methods is how to effectively utilize all of these different formats in order to formulate prior distributions that align with the expert's expectations, regardless of the model structure. To address these challenges, we develop a simulation-based elicitation method that can learn the hyperparameters of potentially any parametric prior distribution from a wide spectrum of expert knowledge using stochastic gradient descent. We validate the effectiveness and robustness of our elicitation method in four representative case studies covering linear models, generalized linear models, and hierarchical models. Our results support the claim that our method is largely independent of the underlying model structure and adaptable to various elicitation techniques, including quantile-based, moment-based, and histogram-based methods.
In the field of visual affordance learning, previous methods mainly used abundant images or videos that delineate human behavior patterns to identify action possibility regions for object manipulation, with a variety of applications in robotic tasks. However, they encounter a main challenge of action ambiguity, illustrated by the vagueness like whether to beat or carry a drum, and the complexities involved in processing intricate scenes. Moreover, it is important for human intervention to rectify robot errors in time. To address these issues, we introduce Self-Explainable Affordance learning (SEA) with embodied caption. This innovation enables robots to articulate their intentions and bridge the gap between explainable vision-language caption and visual affordance learning. Due to a lack of appropriate dataset, we unveil a pioneering dataset and metrics tailored for this task, which integrates images, heatmaps, and embodied captions. Furthermore, we propose a novel model to effectively combine affordance grounding with self-explanation in a simple but efficient manner. Extensive quantitative and qualitative experiments demonstrate our method's effectiveness.
Tensor clustering has become an important topic, specifically in spatio-temporal modeling, due to its ability to cluster spatial modes (e.g., stations or road segments) and temporal modes (e.g., time of the day or day of the week). Our motivating example is from subway passenger flow modeling, where similarities between stations are commonly found. However, the challenges lie in the innate high-dimensionality of tensors and also the potential existence of anomalies. This is because the three tasks, i.e., dimension reduction, clustering, and anomaly decomposition, are inter-correlated to each other, and treating them in a separate manner will render a suboptimal performance. Thus, in this work, we design a tensor-based subspace clustering and anomaly decomposition technique for simultaneously outlier-robust dimension reduction and clustering for high-dimensional tensors. To achieve this, a novel low-rank robust subspace clustering decomposition model is proposed by combining Tucker decomposition, sparse anomaly decomposition, and subspace clustering. An effective algorithm based on Block Coordinate Descent is proposed to update the parameters. Prudent experiments prove the effectiveness of the proposed framework via the simulation study, with a gain of +25% clustering accuracy than benchmark methods in a hard case. The interrelations of the three tasks are also analyzed via ablation studies, validating the interrelation assumption. Moreover, a case study in the station clustering based on real passenger flow data is conducted, with quite valuable insights discovered.
The need for compliant and proprioceptive actuators has grown more evident in pursuing more adaptable and versatile robotic systems. Hydraulically Amplified Self-Healing Electrostatic (HASEL) actuators offer distinctive advantages with their inherent softness and flexibility, making them promising candidates for various robotic tasks, including delicate interactions with humans and animals, biomimetic locomotion, prosthetics, and exoskeletons. This has resulted in a growing interest in the capacitive self-sensing capabilities of HASEL actuators to create miniature displacement estimation circuitry that does not require external sensors. However, achieving HASEL self-sensing for actuation frequencies above 1 Hz and with miniature high-voltage power supplies has remained limited. In this paper, we introduce the F-HASEL actuator, which adds an additional electrode pair used exclusively for capacitive sensing to a Peano-HASEL actuator. We demonstrate displacement estimation of the F-HASEL during high-frequency actuation up to 20 Hz and during external loading using miniaturized circuitry comprised of low-cost off-the-shelf components and a miniature high-voltage power supply. Finally, we propose a circuitry to estimate the displacement of multiple F-HASELs and demonstrate it in a wearable application to track joint rotations of a virtual reality user in real-time.
The end-to-end neural combinatorial optimization (NCO) method shows promising performance in solving complex combinatorial optimization problems without the need for expert design. However, existing methods struggle with large-scale problems, hindering their practical applicability. To overcome this limitation, this work proposes a novel Self-Improved Learning (SIL) method for better scalability of neural combinatorial optimization. Specifically, we develop an efficient self-improved mechanism that enables direct model training on large-scale problem instances without any labeled data. Powered by an innovative local reconstruction approach, this method can iteratively generate better solutions by itself as pseudo-labels to guide efficient model training. In addition, we design a linear complexity attention mechanism for the model to efficiently handle large-scale combinatorial problem instances with low computation overhead. Comprehensive experiments on the Travelling Salesman Problem (TSP) and the Capacitated Vehicle Routing Problem (CVRP) with up to 100K nodes in both uniform and real-world distributions demonstrate the superior scalability of our method.
The accurate and interpretable prediction of future events in time-series data often requires the capturing of representative patterns (or referred to as states) underpinning the observed data. To this end, most existing studies focus on the representation and recognition of states, but ignore the changing transitional relations among them. In this paper, we present evolutionary state graph, a dynamic graph structure designed to systematically represent the evolving relations (edges) among states (nodes) along time. We conduct analysis on the dynamic graphs constructed from the time-series data and show that changes on the graph structures (e.g., edges connecting certain state nodes) can inform the occurrences of events (i.e., time-series fluctuation). Inspired by this, we propose a novel graph neural network model, Evolutionary State Graph Network (EvoNet), to encode the evolutionary state graph for accurate and interpretable time-series event prediction. Specifically, Evolutionary State Graph Network models both the node-level (state-to-state) and graph-level (segment-to-segment) propagation, and captures the node-graph (state-to-segment) interactions over time. Experimental results based on five real-world datasets show that our approach not only achieves clear improvements compared with 11 baselines, but also provides more insights towards explaining the results of event predictions.
Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such a graph-structure is available. In practice, however, real-world graphs are often noisy and incomplete or might not be available at all. With this work, we propose to jointly learn the graph structure and the parameters of graph convolutional networks (GCNs) by approximately solving a bilevel program that learns a discrete probability distribution on the edges of the graph. This allows one to apply GCNs not only in scenarios where the given graph is incomplete or corrupted but also in those where a graph is not available. We conduct a series of experiments that analyze the behavior of the proposed method and demonstrate that it outperforms related methods by a significant margin.
Object detection is considered as one of the most challenging problems in computer vision, since it requires correct prediction of both classes and locations of objects in images. In this study, we define a more difficult scenario, namely zero-shot object detection (ZSD) where no visual training data is available for some of the target object classes. We present a novel approach to tackle this ZSD problem, where a convex combination of embeddings are used in conjunction with a detection framework. For evaluation of ZSD methods, we propose a simple dataset constructed from Fashion-MNIST images and also a custom zero-shot split for the Pascal VOC detection challenge. The experimental results suggest that our method yields promising results for ZSD.
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