Nikolay Malkin

We present simulation-free score and flow matching ([SF]…

2024-01-01

AISTATS (published)

Improving Gradient-guided Nested Sampling for Posterior Inference

Pablo Lemos

Will Handley

Nikolay Malkin

Laurence Perreault-Levasseur

Yashar Hezaveh

We present a performant, general-purpose gradient-guided nested sampling algorithm, …

2023-12-06

ArXiv (preprint)

Discrete, compositional, and symbolic representations through attractor dynamics

Andrew Nam

Eric Elmoznino

Nikolay Malkin

Chen Sun

Guillaume Lajoie

Compositionality is an important feature of discrete symbolic systems, such as language and programs, as it enables them to have infinite ca… (see more)pacity despite a finite symbol set. It serves as a useful abstraction for reasoning in both cognitive science and in AI, yet the interface between continuous and symbolic processing is often imposed by fiat at the algorithmic level, such as by means of quantization or a softmax sampling step. In this work, we explore how discretization could be implemented in a more neurally plausible manner through the modeling of attractor dynamics that partition the continuous representation space into basins that correspond to sequences of symbols. Building on established work in attractor networks and introducing novel training methods, we show that imposing structure in the symbolic space can produce compositionality in the attractor-supported representation space of rich sensory inputs. Lastly, we argue that our model exhibits the process of an information bottleneck that is thought to play a role in conscious experience, decomposing the rich information of a sensory input into stable components encoding symbolic information.

2023-10-27

NeurIPS.cc/2023/Workshop/InfoCog (oral)

Joint Bayesian Inference of Graphical Structure and Parameters with a Single Generative Flow Network

Tristan Deleu

Mizu Nishikawa-Toomey

Jithendaraa Subramanian

Nikolay Malkin

Laurent Charlin

Generative Flow Networks (GFlowNets), a class of generative models over discrete and structured sample spaces, have been previously applied … (see more)to the problem of inferring the marginal posterior distribution over the directed acyclic graph (DAG) of a Bayesian Network, given a dataset of observations. Based on recent advances extending this framework to non-discrete sample spaces, we propose in this paper to approximate the joint posterior over not only the structure of a Bayesian Network, but also the parameters of its conditional probability distributions. We use a single GFlowNet whose sampling policy follows a two-phase process: the DAG is first generated sequentially one edge at a time, and then the corresponding parameters are picked once the full structure is known. Since the parameters are included in the posterior distribution, this leaves more flexibility for the local probability models of the Bayesian Network, making our approach applicable even to non-linear models parametrized by neural networks. We show that our method, called JSP-GFN, offers an accurate approximation of the joint posterior, while comparing favorably against existing methods on both simulated and real data.

Let the Flows Tell: Solving Graph Combinatorial Problems with GFlowNets

Dinghuai Zhang

Hanjun Dai

Nikolay Malkin

Aaron Courville

Ling Pan

Better Training of GFlowNets with Local Credit and Incomplete Trajectories

Ling Pan

Nikolay Malkin

Dinghuai Zhang

Generative Flow Networks or GFlowNets are related to Monte-Carlo Markov chain methods (as they sample from a distribution specified by an en… (see more)ergy function), reinforcement learning (as they learn a policy to sample composed objects through a sequence of steps), generative models (as they learn to represent and sample from a distribution) and amortized variational methods (as they can be used to learn to approximate and sample from an otherwise intractable posterior, given a prior and a likelihood). They are trained to generate an object

2023-07-03

Proceedings of the 40th International Conference on Machine Learning (published)

GFlowNet-EM for Learning Compositional Latent Variable Models

Edward J Hu

Nikolay Malkin

Moksh J. Jain

Katie E Everett

Alexandros Graikos

Latent variable models (LVMs) with discrete compositional latents are an important but challenging setting due to a combinatorially large nu… (see more)mber of possible configurations of the latents. A key tradeoff in modeling the posteriors over latents is between expressivity and tractable optimization. For algorithms based on expectation-maximization (EM), the E-step is often intractable without restrictive approximations to the posterior. We propose the use of GFlowNets, algorithms for sampling from an unnormalized density by learning a stochastic policy for sequential construction of samples, for this intractable E-step. By training GFlowNets to sample from the posterior over latents, we take advantage of their strengths as amortized variational inference algorithms for complex distributions over discrete structures. Our approach, GFlowNet-EM, enables the training of expressive LVMs with discrete compositional latents, as shown by experiments on non-context-free grammar induction and on images using discrete variational autoencoders (VAEs) without conditional independence enforced in the encoder.

2023-07-03

Proceedings of the 40th International Conference on Machine Learning (published)

BatchGFN: Generative Flow Networks for Batch Active Learning

Shreshth A Malik

Salem Lahlou

Andrew Jesson

Moksh J. Jain

Nikolay Malkin

Tristan Deleu

Yarin Gal

We introduce BatchGFN—a novel approach for pool-based active learning that uses generative flow networks to sample sets of data points pro… (see more)portional to a batch reward. With an appropriate reward function to quantify the utility of acquiring a batch, such as the joint mutual information between the batch and the model parameters, BatchGFN is able to construct highly informative batches for active learning in a principled way. We show our approach enables sampling near-optimal utility batches at inference time with a single forward pass per point in the batch in toy regression problems. This alleviates the computational complexity of batch-aware algorithms and removes the need for greedy approximations to find maximizers for the batch reward. We also present early results for amortizing training across acquisition steps, which will enable scaling to real-world tasks.

2023-06-19

ICML.cc/2023/Workshop/SPIGM (poster)

Simulation-Free Schrödinger Bridges via Score and Flow Matching

Alexander Tong

Nikolay Malkin

Kilian FATRAS

Lazar Atanackovic

Yanlei Zhang

Guillaume Huguet

Guy Wolf

We present simulation-free score and flow matching ([SF]…

2023-06-19

ICML.cc/2023/Workshop/Frontiers4LCD (published)

Sarath Chandar Anbil Parthipan

Thompson Sampling for Improved Exploration in GFlowNets

Jarrid Rector-Brooks

Kanika Madan

Moksh J. Jain

Maksym Korablyov

Cheng-Hao Liu

Nikolay Malkin

Generative flow networks (GFlowNets) are amortized variational inference algorithms that treat sampling from a distribution over composition… (see more)al objects as a sequential decision-making problem with a learnable action policy. Unlike other algorithms for hierarchical sampling that optimize a variational bound, GFlowNet algorithms can stably run off-policy, which can be advantageous for discovering modes of the target distribution. Despite this flexibility in the choice of behaviour policy, the optimal way of efficiently selecting trajectories for training has not yet been systematically explored. In this paper, we view the choice of trajectories for training as an active learning problem and approach it using Bayesian techniques inspired by methods for multi-armed bandits. The proposed algorithm, Thompson sampling GFlowNets (TS-GFN), maintains an approximate posterior distribution over policies and samples trajectories from this posterior for training. We show in two domains that TS-GFN yields improved exploration and thus faster convergence to the target distribution than the off-policy exploration strategies used in past work.

2023-06-19

ICML.cc/2023/Workshop/SPIGM (poster)

Let the Flows Tell: Solving Graph Combinatorial Optimization Problems with GFlowNets

Dinghuai Zhang

Hanjun Dai

Nikolay Malkin

Aaron Courville

Ling Pan

Combinatorial optimization (CO) problems are often NP-hard and thus out of reach for exact algorithms, making them a tempting domain to appl… (see more)y machine learning methods. The highly structured constraints in these problems can hinder either optimization or sampling directly in the solution space. On the other hand, GFlowNets have recently emerged as a powerful machinery to efficiently sample from composite unnormalized densities sequentially and have the potential to amortize such solution-searching processes in CO, as well as generate diverse solution candidates. In this paper, we design Markov decision processes (MDPs) for different combinatorial problems and propose to train conditional GFlowNets to sample from the solution space. Efficient training techniques are also developed to benefit long-range credit assignment. Through extensive experiments on a variety of different CO tasks with synthetic and realistic data, we demonstrate that GFlowNet policies can efficiently find high-quality solutions. Our implementation is open-sourced at https://github.com/zdhNarsil/GFlowNet-CombOpt.

2023-05-26

ArXiv (preprint)

arxiv.org

Better Training of GFlowNets with Local Credit and Incomplete Trajectories

Ling Pan

Nikolay Malkin

Dinghuai Zhang

2023-04-24

ICML.cc/2023/Conference (poster)