74 citations · 303 across the 37 of their papers we have counts for
28 papers · 1 filter
Quantifying Explanation Quality in Graph Neural Networks using Out-of-Distribution Generalization
Ding Zhang, Siddharth Betala, Chirag Agarwal
Evaluating the quality of post-hoc explanations for Graph Neural Networks (GNNs) remains a significant challenge. While recent years have seen an increasing development of explaina…
No Trick, No Treat: Pursuits and Challenges Towards Simulation-free Training of Neural Samplers
Jiajun He, Yuanqi Du, Francisco Vargas +5
We consider the sampling problem, where the aim is to draw samples from a distribution whose density is known only up to a normalization constant. Recent breakthroughs in generativ…
Efficient Diversity-Preserving Diffusion Alignment via Gradient-Informed GFlowNets
Zhen Liu, Tim Z. Xiao, Weiyang Liu +2
While one commonly trains large diffusion models by collecting datasets on target downstream tasks, it is often desired to align and finetune pretrained diffusion models with some…
Efficient and Robust Continual Graph Learning for Graph Classification in Biology
Ding Zhang, Jane Downer, Can Chen +1
Graph classification is essential for understanding complex biological systems, where molecular structures and interactions are naturally represented as graphs. Traditional graph n…
EnzymeFlow: Generating Reaction-specific Enzyme Catalytic Pockets through Flow Matching and Co-Evolutionary Dynamics
Chenqing Hua, Yong Liu, Dinghuai Zhang +6
Enzyme design is a critical area in biotechnology, with applications ranging from drug development to synthetic biology. Traditional methods for enzyme function prediction or prote…
Baking Symmetry into GFlowNets
George Ma, Emmanuel Bengio, Yoshua Bengio +1
GFlowNets have exhibited promising performance in generating diverse candidates with high rewards. These networks generate objects incrementally and aim to learn a policy that assi…
Learning to Scale Logits for Temperature-Conditional GFlowNets
Minsu Kim, Joohwan Ko, Taeyoung Yun +6
GFlowNets are probabilistic models that sequentially generate compositional structures through a stochastic policy. Among GFlowNets, temperature-conditional GFlowNets can introduce…
Local Search GFlowNets
Minsu Kim, Taeyoung Yun, Emmanuel Bengio +4
Generative Flow Networks (GFlowNets) are amortized sampling methods that learn a distribution over discrete objects proportional to their rewards. GFlowNets exhibit a remarkable ab…
Diffusion Generative Flow Samplers: Improving learning signals through partial trajectory optimization
Dinghuai Zhang, Ricky T. Q. Chen, Cheng-Hao Liu +2
We tackle the problem of sampling from intractable high-dimensional density functions, a fundamental task that often appears in machine learning and statistics. We extend recent sa…
Delta-AI: Local objectives for amortized inference in sparse graphical models
Jean-Pierre Falet, Hae Beom Lee, Esmeralda S. Whitammer +6
We present a new algorithm for amortized inference in sparse probabilistic graphical models (PGMs), which we call -amortized inference (-AI). Our approach is based on the obs…
Let the Flows Tell: Solving Graph Combinatorial Optimization Problems with GFlowNets
Dinghuai Zhang, Hanjun Dai, Esmeralda S. Whitammer +3
Combinatorial optimization (CO) problems are often NP-hard and thus out of reach for exact algorithms, making them a tempting domain to apply machine learning methods. The highly s…
Stochastic Generative Flow Networks
Ling Pan, Dinghuai Zhang, Moksh Jain +2
Generative Flow Networks (or GFlowNets for short) are a family of probabilistic agents that learn to sample complex combinatorial structures through the lens of "inference as contr…
Distributional GFlowNets with Quantile Flows
Dinghuai Zhang, Ling Pan, Ricky T. Q. Chen +2
Generative Flow Networks (GFlowNets) are a new family of probabilistic samplers where an agent learns a stochastic policy for generating complex combinatorial structure through a s…
Better Training of GFlowNets with Local Credit and Incomplete Trajectories
Ling Pan, Nikolay Malkin, Dinghuai Zhang +1
Generative Flow Networks or GFlowNets are related to Monte-Carlo Markov chain methods (as they sample from a distribution specified by an energy function), reinforcement learning (…
A theory of continuous generative flow networks
Salem Lahlou, Tristan Deleu, Pablo Lemos +6
Generative flow networks (GFlowNets) are amortized variational inference algorithms that are trained to sample from unnormalized target distributions over compositional objects. A…
Generative Augmented Flow Networks
Ling Pan, Dinghuai Zhang, Aaron Courville +2
The Generative Flow Network is a probabilistic framework where an agent learns a stochastic policy for object generation, such that the probability of generating an object is propo…
GFlowOut: Dropout with Generative Flow Networks
Dianbo Liu, Moksh Jain, Bonaventure Dossou +10
Bayesian Inference offers principled tools to tackle many critical problems with modern neural networks such as poor calibration and generalization, and data inefficiency. However,…
Latent State Marginalization as a Low-cost Approach for Improving Exploration
Dinghuai Zhang, Aaron Courville, Yoshua Bengio +3
While the maximum entropy (MaxEnt) reinforcement learning (RL) framework -- often touted for its exploration and robustness capabilities -- is usually motivated from a probabilisti…
GFlowNets and variational inference
Esmeralda S. Whitammer, Salem Lahlou, Tristan Deleu +5
This paper builds bridges between two families of probabilistic algorithms: (hierarchical) variational inference (VI), which is typically used to model distributions over continuou…
Predictive Inference with Feature Conformal Prediction
Jiaye Teng, Chuan Wen, Dinghuai Zhang +3
Conformal prediction is a distribution-free technique for establishing valid prediction intervals. Although conventionally people conduct conformal prediction in the output space,…
Unifying Generative Models with GFlowNets and Beyond
Dinghuai Zhang, Ricky T. Q. Chen, Nikolay Malkin +1
There are many frameworks for deep generative modeling, each often presented with their own specific training algorithms and inference methods. Here, we demonstrate the connections…
Building Robust Ensembles via Margin Boosting
Dinghuai Zhang, Hongyang Zhang, Aaron Courville +3
In the context of adversarial robustness, a single model does not usually have enough power to defend against all possible adversarial attacks, and as a result, has sub-optimal rob…
Generative Flow Networks for Discrete Probabilistic Modeling
Dinghuai Zhang, Nikolay Malkin, Zhen Liu +3
We present energy-based generative flow networks (EB-GFN), a novel probabilistic modeling algorithm for high-dimensional discrete data. Building upon the theory of generative flow…
Unifying Likelihood-free Inference with Black-box Optimization and Beyond
Dinghuai Zhang, Jie Fu, Yoshua Bengio +1
Black-box optimization formulations for biological sequence design have drawn recent attention due to their promising potential impact on the pharmaceutical industry. In this work,…