arXiv subjects

Ryota Tomioka

Publications and source records attributed to Ryota Tomioka.

At least 19 recordsLinked to original sources

arXiv2024

MatterGen: a generative model for inorganic materials design

The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly generating entirely novel materials given desired property constraints. Despite recent progress, current generative models have low success rate in proposing stable crystals, or can only satisfy a very limited set of property constraints. Here, we present MatterGen, a model that generates stable, diverse inorganic materials across the periodic table and can further be fine-tuned to steer the generation towards a broad range of property constraints. To enable this, we introduce a new diffusion-based generative process that produces crystalline structures by gradually refining atom types, coordinates, and the periodic lattice. We further introduce adapter modules to enable fine-tuning towards any given property constraints with a labeled dataset. Compared to prior generative models, structures produced by MatterGen are more than twice as likely to be novel and stable, and more than 15 times closer to the local energy minimum. After fine-tuning, MatterGen successfully generates stable, novel materials with desired chemistry, symmetry, as well as mechanical, electronic and magnetic properties. Finally, we demonstrate multi-property materials design capabilities by proposing structures that have both high magnetic density and a chemical composition with low supply-chain risk. We believe that the quality of generated materials and the breadth of MatterGen's capabilities represent a major advancement towards creating a universal generative model for materials design.

cond-mat.mtrl-sci↗

arXiv2024

Latent Representation and Simulation of Markov Processes via Time-Lagged Information Bottleneck

Markov processes are widely used mathematical models for describing dynamic systems in various fields. However, accurately simulating large-scale systems at long time scales is computationally expensive due to the short time steps required for accurate integration. In this paper, we introduce an inference process that maps complex systems into a simplified representational space and models large jumps in time. To achieve this, we propose Time-lagged Information Bottleneck (T-IB), a principled objective rooted in information theory, which aims to capture relevant temporal features while discarding high-frequency information to simplify the simulation task and minimize the inference error. Our experiments demonstrate that T-IB learns information-optimal representations for accurately modeling the statistical properties and dynamics of the original process at a selected time lag, outperforming existing time-lagged dimensionality reduction methods.

cs.LG↗

arXiv2023

Timewarp: Transferable Acceleration of Molecular Dynamics by Learning Time-Coarsened Dynamics

Molecular dynamics (MD) simulation is a widely used technique to simulate molecular systems, most commonly at the all-atom resolution where equations of motion are integrated with timesteps on the order of femtoseconds ($1\textrm{fs}=10^{-15}\textrm{s}$). MD is often used to compute equilibrium properties, which requires sampling from an equilibrium distribution such as the Boltzmann distribution. However, many important processes, such as binding and folding, occur over timescales of milliseconds or beyond, and cannot be efficiently sampled with conventional MD. Furthermore, new MD simulations need to be performed for each molecular system studied. We present Timewarp, an enhanced sampling method which uses a normalising flow as a proposal distribution in a Markov chain Monte Carlo method targeting the Boltzmann distribution. The flow is trained offline on MD trajectories and learns to make large steps in time, simulating the molecular dynamics of $10^{5} - 10^{6}\:\textrm{fs}$. Crucially, Timewarp is transferable between molecular systems: once trained, we show that it generalises to unseen small peptides (2-4 amino acids) at all-atom resolution, exploring their metastable states and providing wall-clock acceleration of sampling compared to standard MD. Our method constitutes an important step towards general, transferable algorithms for accelerating MD.

stat.ML↗

arXiv2021

DistIR: An Intermediate Representation and Simulator for Efficient Neural Network Distribution

The rapidly growing size of deep neural network (DNN) models and datasets has given rise to a variety of distribution strategies such as data, tensor-model, pipeline parallelism, and hybrid combinations thereof. Each of these strategies offers its own trade-offs and exhibits optimal performance across different models and hardware topologies. Selecting the best set of strategies for a given setup is challenging because the search space grows combinatorially, and debugging and testing on clusters is expensive. In this work we propose DistIR, an expressive intermediate representation for distributed DNN computation that is tailored for efficient analyses, such as simulation. This enables automatically identifying the top-performing strategies without having to execute on physical hardware. Unlike prior work, DistIR can naturally express many distribution strategies including pipeline parallelism with arbitrary schedules. Our evaluation on MLP training and GPT-2 inference models demonstrates how DistIR and its simulator enable fast grid searches over complex distribution spaces spanning up to 1000+ configurations, reducing optimization time by an order of magnitude for certain regimes.

cs.LG↗

arXiv2021

An Information-theoretic Approach to Distribution Shifts

Safely deploying machine learning models to the real world is often a challenging process. Models trained with data obtained from a specific geographic location tend to fail when queried with data obtained elsewhere, agents trained in a simulation can struggle to adapt when deployed in the real world or novel environments, and neural networks that are fit to a subset of the population might carry some selection bias into their decision process. In this work, we describe the problem of data shift from a novel information-theoretic perspective by (i) identifying and describing the different sources of error, (ii) comparing some of the most promising objectives explored in the recent domain generalization, and fair classification literature. From our theoretical analysis and empirical evaluation, we conclude that the model selection procedure needs to be guided by careful considerations regarding the observed data, the factors used for correction, and the structure of the data-generating process.

cs.LG↗

arXiv2021

Regularized Policies are Reward Robust

Entropic regularization of policies in Reinforcement Learning (RL) is a commonly used heuristic to ensure that the learned policy explores the state-space sufficiently before overfitting to a local optimal policy. The primary motivation for using entropy is for exploration and disambiguating optimal policies; however, the theoretical effects are not entirely understood. In this work, we study the more general regularized RL objective and using Fenchel duality; we derive the dual problem which takes the form of an adversarial reward problem. In particular, we find that the optimal policy found by a regularized objective is precisely an optimal policy of a reinforcement learning problem under a worst-case adversarial reward. Our result allows us to reinterpret the popular entropic regularization scheme as a form of robustification. Furthermore, due to the generality of our results, we apply to other existing regularization schemes. Our results thus give insights into the effects of regularization of policies and deepen our understanding of exploration through robust rewards at large.

cs.LG↗

arXiv2020

On the Loss Landscape of Adversarial Training: Identifying Challenges and How to Overcome Them

We analyze the influence of adversarial training on the loss landscape of machine learning models. To this end, we first provide analytical studies of the properties of adversarial loss functions under different adversarial budgets. We then demonstrate that the adversarial loss landscape is less favorable to optimization, due to increased curvature and more scattered gradients. Our conclusions are validated by numerical analyses, which show that training under large adversarial budgets impede the escape from suboptimal random initialization, cause non-vanishing gradients and make the model find sharper minima. Based on these observations, we show that a periodic adversarial scheduling (PAS) strategy can effectively overcome these challenges, yielding better results than vanilla adversarial training while being much less sensitive to the choice of learning rate.

cs.LG↗

arXiv2019

Continuous Hierarchical Representations with Poincaré Variational Auto-Encoders

The variational auto-encoder (VAE) is a popular method for learning a generative model and embeddings of the data. Many real datasets are hierarchically structured. However, traditional VAEs map data in a Euclidean latent space which cannot efficiently embed tree-like structures. Hyperbolic spaces with negative curvature can. We therefore endow VAEs with a Poincaré ball model of hyperbolic geometry as a latent space and rigorously derive the necessary methods to work with two main Gaussian generalisations on that space. We empirically show better generalisation to unseen data than the Euclidean counterpart, and can qualitatively and quantitatively better recover hierarchical structures.

stat.ML↗

arXiv2019

On Certifying Non-uniform Bound against Adversarial Attacks

This work studies the robustness certification problem of neural network models, which aims to find certified adversary-free regions as large as possible around data points. In contrast to the existing approaches that seek regions bounded uniformly along all input features, we consider non-uniform bounds and use it to study the decision boundary of neural network models. We formulate our target as an optimization problem with nonlinear constraints. Then, a framework applicable for general feedforward neural networks is proposed to bound the output logits so that the relaxed problem can be solved by the augmented Lagrangian method. Our experiments show the non-uniform bounds have larger volumes than uniform ones and the geometric similarity of the non-uniform bounds gives a quantitative, data-agnostic metric of input features' robustness. Further, compared with normal models, the robust models have even larger non-uniform bounds and better interpretability.

cs.LG↗

arXiv2018

Depth and nonlinearity induce implicit exploration for RL

The question of how to explore, i.e., take actions with uncertain outcomes to learn about possible future rewards, is a key question in reinforcement learning (RL). Here, we show a surprising result: We show that Q-learning with nonlinear Q-function and no explicit exploration (i.e., a purely greedy policy) can learn several standard benchmark tasks, including mountain car, equally well as, or better than, the most commonly-used $ε$-greedy exploration. We carefully examine this result and show that both the depth of the Q-network and the type of nonlinearity are important to induce such deterministic exploration.

cs.LG↗

arXiv2017

QSGD: Communication-Efficient SGD via Gradient Quantization and Encoding

Parallel implementations of stochastic gradient descent (SGD) have received significant research attention, thanks to excellent scalability properties of this algorithm, and to its efficiency in the context of training deep neural networks. A fundamental barrier for parallelizing large-scale SGD is the fact that the cost of communicating the gradient updates between nodes can be very large. Consequently, lossy compression heuristics have been proposed, by which nodes only communicate quantized gradients. Although effective in practice, these heuristics do not always provably converge, and it is not clear whether they are optimal. In this paper, we propose Quantized SGD (QSGD), a family of compression schemes which allow the compression of gradient updates at each node, while guaranteeing convergence under standard assumptions. QSGD allows the user to trade off compression and convergence time: it can communicate a sublinear number of bits per iteration in the model dimension, and can achieve asymptotically optimal communication cost. We complement our theoretical results with empirical data, showing that QSGD can significantly reduce communication cost, while being competitive with standard uncompressed techniques on a variety of real tasks. In particular, experiments show that gradient quantization applied to training of deep neural networks for image classification and automated speech recognition can lead to significant reductions in communication cost, and end-to-end training time. For instance, on 16 GPUs, we are able to train a ResNet-152 network on ImageNet 1.8x faster to full accuracy. Of note, we show that there exist generic parameter settings under which all known network architectures preserve or slightly improve their full accuracy when using quantization.

cs.LG↗

arXiv2017

AMPNet: Asynchronous Model-Parallel Training for Dynamic Neural Networks

New types of machine learning hardware in development and entering the market hold the promise of revolutionizing deep learning in a manner as profound as GPUs. However, existing software frameworks and training algorithms for deep learning have yet to evolve to fully leverage the capability of the new wave of silicon. We already see the limitations of existing algorithms for models that exploit structured input via complex and instance-dependent control flow, which prohibits minibatching. We present an asynchronous model-parallel (AMP) training algorithm that is specifically motivated by training on networks of interconnected devices. Through an implementation on multi-core CPUs, we show that AMP training converges to the same accuracy as conventional synchronous training algorithms in a similar number of epochs, but utilizes the available hardware more efficiently even for small minibatch sizes, resulting in significantly shorter overall training times. Our framework opens the door for scaling up a new class of deep learning models that cannot be efficiently trained today.

cs.LG↗

arXiv2017

Multi-Level Variational Autoencoder: Learning Disentangled Representations from Grouped Observations

We would like to learn a representation of the data which decomposes an observation into factors of variation which we can independently control. Specifically, we want to use minimal supervision to learn a latent representation that reflects the semantics behind a specific grouping of the data, where within a group the samples share a common factor of variation. For example, consider a collection of face images grouped by identity. We wish to anchor the semantics of the grouping into a relevant and disentangled representation that we can easily exploit. However, existing deep probabilistic models often assume that the observations are independent and identically distributed. We present the Multi-Level Variational Autoencoder (ML-VAE), a new deep probabilistic model for learning a disentangled representation of a set of grouped observations. The ML-VAE separates the latent representation into semantically meaningful parts by working both at the group level and the observation level, while retaining efficient test-time inference. Quantitative and qualitative evaluations show that the ML-VAE model (i) learns a semantically meaningful disentanglement of grouped data, (ii) enables manipulation of the latent representation, and (iii) generalises to unseen groups.

cs.LG↗

arXiv2017

Geometry of Optimization and Implicit Regularization in Deep Learning

We argue that the optimization plays a crucial role in generalization of deep learning models through implicit regularization. We do this by demonstrating that generalization ability is not controlled by network size but rather by some other implicit control. We then demonstrate how changing the empirical optimization procedure can improve generalization, even if actual optimization quality is not affected. We do so by studying the geometry of the parameter space of deep networks, and devising an optimization algorithm attuned to this geometry.

cs.LG↗

arXiv2017

Batch Policy Gradient Methods for Improving Neural Conversation Models

We study reinforcement learning of chatbots with recurrent neural network architectures when the rewards are noisy and expensive to obtain. For instance, a chatbot used in automated customer service support can be scored by quality assurance agents, but this process can be expensive, time consuming and noisy. Previous reinforcement learning work for natural language processing uses on-policy updates and/or is designed for on-line learning settings. We demonstrate empirically that such strategies are not appropriate for this setting and develop an off-policy batch policy gradient method (BPG). We demonstrate the efficacy of our method via a series of synthetic experiments and an Amazon Mechanical Turk experiment on a restaurant recommendations dataset.

stat.ML↗

arXiv2016

Gaussian Attention Model and Its Application to Knowledge Base Embedding and Question Answering

We propose the Gaussian attention model for content-based neural memory access. With the proposed attention model, a neural network has the additional degree of freedom to control the focus of its attention from a laser sharp attention to a broad attention. It is applicable whenever we can assume that the distance in the latent space reflects some notion of semantics. We use the proposed attention model as a scoring function for the embedding of a knowledge base into a continuous vector space and then train a model that performs question answering about the entities in the knowledge base. The proposed attention model can handle both the propagation of uncertainty when following a series of relations and also the conjunction of conditions in a natural way. On a dataset of soccer players who participated in the FIFA World Cup 2014, we demonstrate that our model can handle both path queries and conjunctive queries well.

stat.ML↗

arXiv2016

f-GAN: Training Generative Neural Samplers using Variational Divergence Minimization

Generative neural samplers are probabilistic models that implement sampling using feedforward neural networks: they take a random input vector and produce a sample from a probability distribution defined by the network weights. These models are expressive and allow efficient computation of samples and derivatives, but cannot be used for computing likelihoods or for marginalization. The generative-adversarial training method allows to train such models through the use of an auxiliary discriminative neural network. We show that the generative-adversarial approach is a special case of an existing more general variational divergence estimation approach. We show that any f-divergence can be used for training generative neural samplers. We discuss the benefits of various choices of divergence functions on training complexity and the quality of the obtained generative models.

stat.ML↗

arXiv2016

Data-Dependent Path Normalization in Neural Networks

We propose a unified framework for neural net normalization, regularization and optimization, which includes Path-SGD and Batch-Normalization and interpolates between them across two different dimensions. Through this framework we investigate issue of invariance of the optimization, data dependence and the connection with natural gradients.

cs.LG↗