Publications

Generative Coarse-Graining of Molecular Conformations

Wujie Wang

Minkai Xu

Chen Cai

Benjamin K Miller

Tess Smidt

Yusu Wang

Jian Tang

Rafael Gomez-Bombarelli

Coarse-graining (CG) of molecular simulations simplifies the particle representation by grouping selected atoms into pseudo-beads and drasti… (see more)cally accelerates simulation. However, such CG procedure induces information losses, which makes accurate backmapping, i.e., restoring fine-grained (FG) coordinates from CG coordinates, a long-standing challenge. Inspired by the recent progress in generative models and equivariant networks, we propose a novel model that rigorously embeds the vital probabilistic nature and geometric consistency requirements of the backmapping transformation. Our model encodes the FG uncertainties into an invariant latent space and decodes them back to FG geometries via equivariant convolutions. To standardize the evaluation of this domain, we provide three comprehensive benchmarks based on molecular dynamics trajectories. Experiments show that our approach always recovers more realistic structures and outperforms existing data-driven methods with a significant margin.

2022-07-18

ICML (Accept for Short Presentation)

doi.org

proceedings.mlr.press

Generative Flow Networks for Discrete Probabilistic Modeling

Nikolay Malkin

We present energy-based generative flow networks (EB-GFN), a novel probabilistic modeling algorithm for high-dimensional discrete data. Buil… (see more)ding upon the theory of generative flow networks (GFlowNets), we model the generation process by a stochastic data construction policy and thus amortize expensive MCMC exploration into a fixed number of actions sampled from a GFlowNet. We show how GFlowNets can approximately perform large-block Gibbs sampling to mix between modes. We propose a framework to jointly train a GFlowNet with an energy function, so that the GFlowNet learns to sample from the energy distribution, while the energy learns with an approximate MLE objective with negative samples from the GFlowNet. We demonstrate EB-GFN's effectiveness on various probabilistic modeling tasks. Code is publicly available at https://github.com/zdhNarsil/EB_GFN.

2022-07-18

ICML (Accept for Short Presentation)

doi.org

proceedings.mlr.press

IGLUE: A Benchmark for Transfer Learning across Modalities, Tasks, and Languages

Emanuele Bugliarello

Fangyu Liu

Jonas Pfeiffer

Reliable evaluation benchmarks designed for replicability and comprehensiveness have driven progress in machine learning. Due to the lack of… (see more) a multilingual benchmark, however, vision-and-language research has mostly focused on English language tasks. To fill this gap, we introduce the Image-Grounded Language Understanding Evaluation benchmark. IGLUE brings together - by both aggregating pre-existing datasets and creating new ones - visual question answering, cross-modal retrieval, grounded reasoning, and grounded entailment tasks across 20 diverse languages. Our benchmark enables the evaluation of multilingual multimodal models for transfer learning, not only in a zero-shot setting, but also in newly defined few-shot learning setups. Based on the evaluation of the available state-of-the-art models, we find that translate-test transfer is superior to zero-shot transfer and that few-shot learning is hard to harness for many tasks. Moreover, downstream performance is partially explained by the amount of available unlabelled textual data for pretraining, and only weakly by the typological distance of target-source languages. We hope to encourage future research efforts in this area by releasing the benchmark to the community.

2022-07-18

ICML (Accept for Short Presentation)

doi.org

proceedings.mlr.press

Learning to Cut by Looking Ahead: Cutting Plane Selection via Imitation Learning

Max B. Paulus

Giulia Zarpellon

Andreas Krause

Laurent Charlin

Chris J. Maddison

Cutting planes are essential for solving mixed-integer linear problems (MILPs), because they facilitate bound improvements on the optimal so… (see more)lution value. For selecting cuts, modern solvers rely on manually designed heuristics that are tuned to gauge the potential effectiveness of cuts. We show that a greedy selection rule explicitly looking ahead to select cuts that yield the best bound improvement delivers strong decisions for cut selection - but is too expensive to be deployed in practice. In response, we propose a new neural architecture (NeuralCut) for imitation learning on the lookahead expert. Our model outperforms standard baselines for cut selection on several synthetic MILP benchmarks. Experiments with a B&C solver for neural network verification further validate our approach, and exhibit the potential of learning methods in this setting.

2022-07-18

International Conference on Machine Learning (Accept for Short Presentation)

doi.org

proceedings.mlr.press

Multi-scale Feature Learning Dynamics: Insights for Double Descent

A key challenge in building theoretical foundations for deep learning is the complex optimization dynamics of neural networks, resulting fro… (see more)m the high-dimensional interactions between the large number of network parameters. Such non-trivial dynamics lead to intriguing behaviors such as the phenomenon of "double descent" of the generalization error. The more commonly studied aspect of this phenomenon corresponds to model-wise double descent where the test error exhibits a second descent with increasing model complexity, beyond the classical U-shaped error curve. In this work, we investigate the origins of the less studied epoch-wise double descent in which the test error undergoes two non-monotonous transitions, or descents as the training time increases. By leveraging tools from statistical physics, we study a linear teacher-student setup exhibiting epoch-wise double descent similar to that in deep neural networks. In this setting, we derive closed-form analytical expressions for the evolution of generalization error over training. We find that double descent can be attributed to distinct features being learned at different scales: as fast-learning features overfit, slower-learning features start to fit, resulting in a second descent in test error. We validate our findings through numerical experiments where our theory accurately predicts empirical findings and remains consistent with observations in deep neural networks.

2022-07-18

International Conference on Machine Learning (Accept for Short Presentation)

doi.org

proceedings.mlr.press

Neural-Symbolic Models for Logical Queries on Knowledge Graphs

Answering complex first-order logic (FOL) queries on knowledge graphs is a fundamental task for multi-hop reasoning. Traditional symbolic me… (see more)thods traverse a complete knowledge graph to extract the answers, which provides good interpretation for each step. Recent neural methods learn geometric embeddings for complex queries. These methods can generalize to incomplete knowledge graphs, but their reasoning process is hard to interpret. In this paper, we propose Graph Neural Network Query Executor (GNN-QE), a neural-symbolic model that enjoys the advantages of both worlds. GNN-QE decomposes a complex FOL query into relation projections and logical operations over fuzzy sets, which provides interpretability for intermediate variables. To reason about the missing links, GNN-QE adapts a graph neural network from knowledge graph completion to execute the relation projections, and models the logical operations with product fuzzy logic. Experiments on 3 datasets show that GNN-QE significantly improves over previous state-of-the-art models in answering FOL queries. Meanwhile, GNN-QE can predict the number of answers without explicit supervision, and provide visualizations for intermediate variables.

2022-07-18

International Conference on Machine Learning (Accept for Short Presentation)

doi.org

proceedings.mlr.press

Only Tails Matter: Average-Case Universality and Robustness in the Convex Regime

Fabian Pedregosa

The recently developed average-case analysis of optimization methods allows a more fine-grained and representative convergence analysis than… (see more) usual worst-case results. In exchange, this analysis requires a more precise hypothesis over the data generating process, namely assuming knowledge of the expected spectral distribution (ESD) of the random matrix associated with the problem. This work shows that the concentration of eigenvalues near the edges of the ESD determines a problem's asymptotic average complexity. This a priori information on this concentration is a more grounded assumption than complete knowledge of the ESD. This approximate concentration is effectively a middle ground between the coarseness of the worst-case scenario convergence and the restrictive previous average-case analysis. We also introduce the Generalized Chebyshev method, asymptotically optimal under a hypothesis on this concentration and globally optimal when the ESD follows a Beta distribution. We compare its performance to classical optimization algorithms, such as gradient descent or Nesterov's scheme, and we show that, in the average-case context, Nesterov's method is universally nearly optimal asymptotically.

2022-07-18

International Conference on Machine Learning (Accept for Short Presentation)

doi.org

proceedings.mlr.press

SpeqNets: Sparsity-aware Permutation-equivariant Graph Networks

Christopher Morris

Gaurav Rattan

Sandra Kiefer

Siamak Ravanbkash

While (message-passing) graph neural networks have clear limitations in approximating permutation-equivariant functions over graphs or gener… (see more)al relational data, more expressive, higher-order graph neural networks do not scale to large graphs. They either operate on

2022-07-18

International Conference on Machine Learning (Accept for Short Presentation)

doi.org

proceedings.mlr.press

The Primacy Bias in Deep Reinforcement Learning

This work identifies a common flaw of deep reinforcement learning (RL) algorithms: a tendency to rely on early interactions and ignore usefu… (see more)l evidence encountered later. Because of training on progressively growing datasets, deep RL agents incur a risk of overfitting to earlier experiences, negatively affecting the rest of the learning process. Inspired by cognitive science, we refer to this effect as the primacy bias. Through a series of experiments, we dissect the algorithmic aspects of deep RL that exacerbate this bias. We then propose a simple yet generally-applicable mechanism that tackles the primacy bias by periodically resetting a part of the agent. We apply this mechanism to algorithms in both discrete (Atari 100k) and continuous action (DeepMind Control Suite) domains, consistently improving their performance.

2022-07-18

ICML (Accept for Short Presentation)

doi.org

proceedings.mlr.press

Towards Evaluating Adaptivity of Model-Based Reinforcement Learning Methods

Yi Wan

Ali Rahimi-Kalahroudi

Janarthanan Rajendran

Ida Momennejad

Sarath Chandar

Harm van Seijen

In recent years, a growing number of deep model-based reinforcement learning (RL) methods have been introduced. The interest in deep model-b… (see more)ased RL is not surprising, given its many potential benefits, such as higher sample efficiency and the potential for fast adaption to changes in the environment. However, we demonstrate, using an improved version of the recently introduced Local Change Adaptation (LoCA) setup, that well-known model-based methods such as PlaNet and DreamerV2 perform poorly in their ability to adapt to local environmental changes. Combined with prior work that made a similar observation about the other popular model-based method, MuZero, a trend appears to emerge, suggesting that current deep model-based methods have serious limitations. We dive deeper into the causes of this poor performance, by identifying elements that hurt adaptive behavior and linking these to underlying techniques frequently used in deep model-based RL. We empirically validate these insights in the case of linear function approximation by demonstrating that a modified version of linear Dyna achieves effective adaptation to local changes. Furthermore, we provide detailed insights into the challenges of building an adaptive nonlinear model-based method, by experimenting with a nonlinear version of Dyna.

2022-07-18

International Conference on Machine Learning (Accept for Short Presentation)

doi.org

proceedings.mlr.press

Towards Scaling Difference Target Propagation by Learning Backprop Targets

The development of biologically-plausible learning algorithms is important for understanding learning in the brain, but most of them fail to… (see more) scale-up to real-world tasks, limiting their potential as explanations for learning by real brains. As such, it is important to explore learning algorithms that come with strong theoretical guarantees and can match the performance of backpropagation (BP) on complex tasks. One such algorithm is Difference Target Propagation (DTP), a biologically-plausible learning algorithm whose close relation with Gauss-Newton (GN) optimization has been recently established. However, the conditions under which this connection rigorously holds preclude layer-wise training of the feedback pathway synaptic weights (which is more biologically plausible). Moreover, good alignment between DTP weight updates and loss gradients is only loosely guaranteed and under very specific conditions for the architecture being trained. In this paper, we propose a novel feedback weight training scheme that ensures both that DTP approximates BP and that layer-wise feedback weight training can be restored without sacrificing any theoretical guarantees. Our theory is corroborated by experimental results and we report the best performance ever achieved by DTP on CIFAR-10 and ImageNet 32

2022-07-18

International Conference on Machine Learning (Accept for Short Presentation)

doi.org

proceedings.mlr.press

Utility Theory for Sequential Decision Making

Mehran Shakerinava

Siamak Ravanbakhsh

The von Neumann-Morgenstern (VNM) utility theorem shows that under certain axioms of rationality, decision-making is reduced to maximizing t… (see more)he expectation of some utility function. We extend these axioms to increasingly structured sequential decision making settings and identify the structure of the corresponding utility functions. In particular, we show that memoryless preferences lead to a utility in the form of a per transition reward and multiplicative factor on the future return. This result motivates a generalization of Markov Decision Processes (MDPs) with this structure on the agent's returns, which we call Affine-Reward MDPs. A stronger constraint on preferences is needed to recover the commonly used cumulative sum of scalar rewards in MDPs. A yet stronger constraint simplifies the utility function for goal-seeking agents in the form of a difference in some function of states that we call potential functions. Our necessary and sufficient conditions demystify the reward hypothesis that underlies the design of rational agents in reinforcement learning by adding an axiom to the VNM rationality axioms and motivates new directions for AI research involving sequential decision making.

2022-07-18

International Conference on Machine Learning (Accept for Short Presentation)

doi.org

proceedings.mlr.press

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