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Register a new userEnd-to-End Differentiable Molecular Mechanics Force Field Construction
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Molecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety of applications from rapid virtual screening to detailed free energy calculations. Traditionally, MM potentials have relied on human-curated, inflexible, and poorly extensible discrete chemical perception rules (atom types) for applying parameters to molecules or biopolymers, making them difficult to optimize to fit quantum chemical or physical property data. Here, we propose an alternative approach that uses graph nets to perceive chemical environments, producing continuous atom embeddings from which valence and nonbonded parameters can be predicted using a feed-forward neural network. Since all stages are built using smooth functions, the entire process of chemical perception and parameter assignment is differentiable end-to-end with respect to model parameters, allowing new force fields to be easily constructed, extended, and applied to arbitrary molecules. We show that this approach has the capacity to reproduce legacy atom types and can be fit to MM and QM energies and forces, among other targets.
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The current dominant paradigm for robotic manipulation involves two separate stages: manipulator design and control. Because the robots morphology and how it can be controlled are intimately linked, joint optimization of design and control can significantly improve performance. Existing methods for co-optimization are limited and fail to explore a rich space of designs. The primary reason is the trade-off between the complexity of designs that is necessary for contact-rich tasks against the practical constraints of manufacturing, optimization, contact handling, etc. We overcome several of these challenges by building an end-to-end differentiable framework for contact-aware robot design. The two key components of this framework are: a novel deformation-based parameterization that allows for the design of articulated rigid robots with arbitrary, complex geometry, and a differentiable rigid body simulator that can handle contact-rich scenarios and computes analytical gradients for a full spectrum of kinematic and dynamic parameters. On multiple manipulation tasks, our framework outperforms existing methods that either only optimize for control or for design using alternate representations or co-optimize using gradient-free methods.
This paper studies the end-to-end construction of an NLP Knowledge Graph (KG) from scientific papers. We focus on extracting four types of relations: evaluatedOn between tasks and datasets, evaluatedBy between tasks and evaluation metrics, as well as coreferent and related relations between the same type of entities. For instance, F1-score is coreferent with F-measure. We introduce novel methods for each of these relation types and apply our final framework (SciNLP-KG) to 30,000 NLP papers from ACL Anthology to build a large-scale KG, which can facilitate automatically constructing scientific leaderboards for the NLP community. The results of our experiments indicate that the resulting KG contains high-quality information.
Attempts to render deep learning models interpretable, data-efficient, and robust have seen some success through hybridisation with rule-based systems, for example, in Neural Theorem Provers (NTPs). These neuro-symbolic models can induce interpretable rules and learn representations from data via back-propagation, while providing logical explanations for their predictions. However, they are restricted by their computational complexity, as they need to consider all possible proof paths for explaining a goal, thus rendering them unfit for large-scale applications. We present Conditional Theorem Provers (CTPs), an extension to NTPs that learns an optimal rule selection strategy via gradient-based optimisation. We show that CTPs are scalable and yield state-of-the-art results on the CLUTRR dataset, which tests systematic generalisation of neural models by learning to reason over smaller graphs and evaluating on larger ones. Finally, CTPs show better link prediction results on standard benchmarks in comparison with other neural-symbolic models, while being explainable. All source code and datasets are available online, at https://github.com/uclnlp/ctp.
In this paper, we study the problem of learning probabilistic logical rules for inductive and interpretable link prediction. Despite the importance of inductive link prediction, most previous works focused on transductive link prediction and cannot manage previously unseen entities. Moreover, they are black-box models that are not easily explainable for humans. We propose DRUM, a scalable and differentiable approach for mining first-order logical rules from knowledge graphs which resolves these problems. We motivate our method by making a connection between learning confidence scores for each rule and low-rank tensor approximation. DRUM uses bidirectional RNNs to share useful information across the tasks of learning rules for different relations. We also empirically demonstrate the efficiency of DRUM over existing rule mining methods for inductive link prediction on a variety of benchmark datasets.
Modern computer vision (CV) is often based on convolutional neural networks (CNNs) that excel at hierarchical feature extraction. The previous generation of CV approaches was often based on conditional random fields (CRFs) that excel at modeling flexible higher order interactions. As their benefits are complementary they are often combined. However, these approaches generally use mean-field approximations and thus, arguably, did not directly optimize the real problem. Here we revisit dual-decomposition-based approaches to CRF optimization, an alternative to the mean-field approximation. These algorithms can efficiently and exactly solve sub-problems and directly optimize a convex upper bound of the real problem, providing optimality certificates on the way. Our approach uses a novel fixed-point iteration algorithm which enjoys dual-monotonicity, dual-differentiability and high parallelism. The whole system, CRF and CNN can thus be efficiently trained using back-propagation. We demonstrate the effectiveness of our system on semantic image segmentation, showing consistent improvement over baseline models.
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