This work attempts to use meta-learning to learn an update rule for a reinforcement learning agent. In this context, "learning an update rule" means learning the parameters of an LSTM module that takes in information about the agent's recent reward and current model and outputs two values - a scalar and a vector - that are used to update the agent's model. I'm not going to go too deep into meta-learning here, but, at a high level, meta learning methods optimize parameters governing an agent's learning, and, over the course of many training processes over many environments, optimize those parameters such that the reward over the full lifetime of training is higher. 

To be more concrete, the agent in a given environment learns two things: 

- A policy, that is, a distribution over predicted action given a state.
- A "prediction vector". This fits in the conceptual slot where most RL algorithms would learn some kind of value or Q function, to predict how much future reward can be expected from a given state. However, in this context, this vector is *very explicitly* not a value function, but is just a vector that the agent-model generates and updates. The notion here is that maybe our human-designed construction of a value function isn't actually the best quantity for an agent to be predicting, and, if we meta-learn, we might find something more optimal. I'm a little bit confused about the structure of this vector, but I think it's *intended* to be a categorical 1-of-m prediction

At each step, after acting in the environment, the agent passes to an LSTM: 

- The reward at the step
- A binary of whether the trajectory is done
- The discount factor
- The probability of the action that was taken from state t
- The prediction vector evaluated at state t
- The prediction vector evaluated at state t+1

Given that as input (and given access to its past history from earlier in the training process), the LSTM predicts two things: 

- A scalar, pi-hat
- A prediction vector, y-hat

These two quantities are used to update the existing policy and prediction model according to the rule below.

https://i.imgur.com/xx1W9SU.png

 Conceptually, the scalar governs whether to increase or decrease probability assigned to the taken action under the policy, and y-hat serves as a target for the prediction vector to be pulled towards.  An important thing to note about the LSTM structure is that none of the quantities it takes as input are dependent on the action or observation space of the environment, so, once it is learned it can (hopefully) generalize to new environments. 

Given this, the basic meta learning objective falls out fairly easily - optimize the parameters of the LSTM to maximize lifetime reward, taken in expectation over training runs.  However, things don't turn out to be quite that easy. The simplest version of this meta-learning objective is wildly unstable and difficult to optimize, and the authors had to add a number of training hacks in order to get something that would work. (It really is dramatic, by the way, how absolutely essential these are to training something that actually learns a prediction vector). These include: 

- A entropy bonus, pushing the meta learned parameters to learn policies and prediction vectors that have higher entropy (which is to say: are less deterministic)
- An L2 penalty on both pi-hat and y-hat
- A removal of the softmax that had originally been originally taken over the k-dimensional prediction vector categorical, and switching that target from a KL divergence to a straight mean squared error loss. As far as I can tell, this makes the prediction vector no longer actually a 1-of-k categorical, but instead just a continuous vector, with each value between 0 and 1, which makes it make more sense to think of k separate binaries? This I was definitely confused about in the paper overall

https://i.imgur.com/EL8R1yd.png

With the help of all of these regularizers, the authors were able to get something that trained, and that appeared to be able to perform comparably to or better than A2C - the human-designed baseline - across the simple grid-worlds it was being trained in. However, the two most interesting aspects of the evaluation were: 

1. The authors showed that, given the values of the prediction vector, you could predict the true value of a state quite well, suggesting that the vector captured most of the information about what states were high value. However, beyond that, they found that the meta-learned vector was able to be used to predict the value calculated with discount rates different that than one used in the meta-learned training, which the hand-engineered alternative, TD-lambda, wasn't able to do (it could only well-predict values at the same discount rate used to calculate it). This suggests that the network really is learning some more robust notion of value that isn't tied to a specific discount rate. 

2. They also found that they were able to deploy the LSTM update rule learned on grid worlds to Atari games, and have it perform reasonably well - beating A2C in a few cases, though certainly not all. This is fairly impressive, since it's an example of a rule learned on a different, much simpler set of environments generalizing to more complex ones, and suggests that there's something intrinsic to Reinforcement Learning that it's capturing

Wu et al. provide a framework (behavior regularized actor critic (BRAC)) which they use to empirically study the impact of different design choices in batch reinforcement learning (RL). Specific instantiations of the framework include BCQ, KL-Control and BEAR. 

Pure off-policy rl describes the problem of learning a policy purely from a batch $B$ of one step transitions collected with a behavior policy $\pi_b$. The setting allows for no further interactions with the environment. This learning regime is for example in high stake scenarios, like education or heath care, desirable. 

The core principle of batch RL-algorithms in to stay in some sense close to the behavior policy. The paper proposes to incorporate this firstly via a regularization term in the value function, which is denoted as **value penalty**. In this case the value function of BRAC takes the following form:

$
V_D^{\pi}(s) = \sum_{t=0}^{\infty} \gamma ^t \mathbb{E}_{s_t \sim P_t^{\pi}(s)}[R^{pi}(s_t)- \alpha D(\pi(\cdot\vert s_t) \Vert \pi_b(\cdot \vert s_t)))], 
$

where $\pi_b$ is the maximum likelihood estimate of the behavior policy based upon $B$. 
This results in a Q-function objective:
$\min_{Q} = \mathbb{E}_{\substack{(s,a,r,s') \sim D \\ a' \sim \pi_{\theta}(\cdot \vert s)}}\left[(r + \gamma \left(\bar{Q}(s',a')-\alpha D(\pi(\cdot\vert s) \Vert \pi_b(\cdot \vert s) \right) - Q(s,a) \right]  
$

and the corresponding policy update:
$
\max_{\pi_{\theta}} \mathbb{E}_{(s,a,r,s') \sim D} \left[ \mathbb{E}_{a^{''} \sim \pi_{\theta}(\cdot \vert s)}[Q(s,a^{''})] - \alpha  D(\pi(\cdot\vert s) \Vert \pi_b(\cdot \vert s)  \right] 
$
 
The second approach is **policy regularization** . Here the regularization weight $\alpha$ is set for value-objectives (V- and Q) to zero and is non-zero for the policy objective.

It is possible to instantiate for example the following batch RL algorithms in this setting:
- BEAR: policy regularization with sample-based kernel MMD as D and min-max mixture of the two ensemble elements for $\bar{Q}$
- BCQ: no regularization but policy optimization over restricted space

Extensive Experiments over the four Mujoco tasks Ant, HalfCheetah,Hopper Walker show:
1. for a BEAR like instantiation there is a  modest advantage of keeping $\alpha$ fixed
2. using a mixture of a two or four Q-networks ensemble as target value yields better returns that using one Q-network
3. taking the minimum of ensemble Q-functions is slightly better than taking a mixture (for Ant, HalfCeetah & Walker, but not for Hooper
4. the use of value-penalty yields higher return than the policy-penalty
5. no choice for D (MMD, KL (primal), KL(dual) or Wasserstein (dual)) significantly outperforms the other (note that his contradicts the BEAR paper where MMD was better than KL)
6. the value penalty version consistently outperforms BEAR which in turn outperforms BCQ with improves upon a partially trained baseline. 

This large scale study of different design choices helps in developing new methods. It is however surprising to see, that most design choices in current methods are shown empirically to be non crucial. This points to the importance of agreeing upon common test scenarios within a community to prevent over-fitting new algorithms to a particular setting. 

Large-scale transformers on unsupervised text data have been wildly successful in recent years; arguably, the most successful single idea in the last ~3 years of machine learning. Given that, it's understandable that different domains within ML want to take their shot at seeing whether the same formula will work for them as well. This paper applies the principles of (1) transformers and (2) large-scale unlabeled data to the problem of learning informative embeddings of molecular graphs. 

Labeling is a problem in much of machine learning - it's costly, and narrowly defined in terms of a certain task - but that problem is even more exacerbated when it comes to labeling properties of molecules, since they typically require wetlab chemistry to empirically measure. Given that, and also given the fact that we often want to predict new properties - like effectiveness against a new targetable drug receptor - that we don't yet have data for, finding a way to learn and transfer from unsupervised data has the potential to be quite valuable in the molecular learning sphere. 

There are two main conceptual parts to this paper and its method - named GROVER, in true-to-ML-form tortured acronym style. The first is the actual architecture of their model itself, which combines both a message-passing Graph Neural Network to aggregate local information, and a Transformer to aggregate global information. The paper was a bit vague here, but the way I understand it is: 

https://i.imgur.com/JY4vRdd.png
- There are parallel GNN + Transformer stacks for both edges and nodes, each of which outputs both a node and edge embedding, for four embeddings total. I'll describe the one for nodes, and the parallel for edges operates the same way, except that hidden states live on edges rather than nodes, and attention is conducted over edges rather than nodes
- In the NodeTransformer version, a message passing NN (of I'm not sure how many layers) performs neighborhood aggregation (aggregating the hidden states of neighboring nodes and edges, then weight-transforming them, then aggregating again) until each node has a representation that has "absorbed" in information from a few hops out of its surrounding neighborhood. My understanding is that there is a separate MPNN for queries, keys, and values, and so each nodes end up with three different vectors for these three things.
- Multi-headed attention is then performed over these node representations, in the normal way, where all keys and queries are dot-product-ed together, and put into a softmax to calculate a weighted average over the values
- We now have node-level representations that combine both local and global information. These node representations are then aggregated into both node and edge representations, and each is put into a MLP layer and Layer Norm before finally outputting a node-based node and edge representation. This is then joined by an edge-based node and edge representation from the parallel stack. These are aggregated on a full-graph level to predict graph-level properties

https://i.imgur.com/NNl6v4Y.png

The other component of the GROVER model is the way this architecture is actually trained - without explicit supervised labels. The authors use two tasks - one local, and one global. The local task constructs labels based on local contextual properties of a given atom - for example, the atom here has one double-bonded Nitrogen and one single-bonded Oxygen in its local environment - and tries to predict those labels given the representations of that atom (or node). The global task uses RDKit (an analytically constructed molecular analysis kit) to identify 85 different modifs or functional groups in the molecule, and encodes those into an 85-long one-hot vector that is being predicted on a graph level. 

https://i.imgur.com/jzbYchA.png

With these two components, GROVER is pretrained on 10 million unlabeled molecules, and then evaluated in transfer settings where its representations are fine-tuned on small amounts of labeled data. The results are pretty impressive - it achieves new SOTA performance by relatively large amounts on all tasks, even relative to exist semi-supervised pretraining methods that similarly have access to more data. The authors perform ablations to show that it's important to do the graph-aggregation step before a transformer (the alternative being just doing a transformer on raw node and edge features), and also show that their architecture without pretraining (just used directly in downstream tasks) also performs worse. One thing I wish they'd directly ablated was the value-add of the local (also referred to as "contextual") and global semi-supervised tasks. Naively, I'd guess that most of the performance gain came from the global task, but it's hard to know without them having done the test directly.

This paper argues that, in semi-supervised learning, it's suboptimal to use the same weight for all examples (as happens implicitly, when the unsupervised component of the loss for each example is just added together directly. Instead, it tries to learn weights for each specific data example, through a meta-learning-esque process. 

The form of semi-supervised learning being discussed here is label-based consistency loss, where a labeled image is augmented and run through the current version of the model, and the model is optimized to try to induce the same loss for the augmented image as the unaugmented one. The premise of the authors argument for learning per-example weights is that, ideally, you would enforce consistency loss less on examples where a model was unconfident in its label prediction for an unlabeled example. 

As a way to solve this, the authors suggest learning a vector of parameters - one for each example in the dataset - where element i in the vector is a weight for element i of the dataset, in the summed-up unsupervised loss. They do this via a two-step process, where first they optimize the parameters of the network given the example weights, and then the optimize the example weights themselves. To optimize example weights, they calculate a gradient of those weights on the post-training validation loss, which requires backpropogating through the optimization process (to determine how different weights might have produced a different gradient, which might in turn have produced better validation loss). This requires calculating the inverse Hessian (second derivative matrix of the loss), which is, generally speaking, a quite costly operation for huge-parameter nets. To lessen this cost, they pretend that only the final layer of weights in the network are being optimized, and so only calculate the Hessian with respect to those weights. They also try to minimize cost by only updating the example weights for the examples that were used during the previous update step, since, presumably those were the only ones we have enough information to upweight or downweight. With this model, the authors achieve modest improvements - performance comparable to or within-error-bounds better than the current state of the art, FixMatch. 

Overall, I find this paper a little baffling. It's just a crazy amount of effort to throw into something that is a minor improvement. A few issues I have with the approach: 

- They don't seem to have benchmarked against the simpler baseline of some inverse of using Dropout-estimated uncertainty as the weight on examples, which would, presumably, more directly capture the property of "is my model unsure of its prediction on this unlabeled example"
- If the presumed need for this is the lack of certainty of the model, that's a non-stationary problem that's going to change throughout the course of training, and so I'd worry that you're basically taking steps in the direction of a moving target
- Despite using techniques rooted in meta-learning, it doesn't seem like this models learns anything generalizable - it's learning index-based weights on specific examples, which doesn't give it anything useful it can do with some new data point it finds that it wasn't specifically trained on

Given that, I think I'd need to see a much stronger case for dramatic performance benefits for something like this to seem like it was worth the increase in complexity (not to mention computation, even with the optimized Hessian scheme)

In this tutorial paper, Carl E. Rasmussen gives an introduction to Gaussian Process Regression focusing on the definition, the hyperparameter learning and future research directions.

A Gaussian Process is completely defined by its mean function $m(\pmb{x})$ and its covariance function (kernel) $k(\pmb{x},\pmb{x}')$. The mean function $m(\pmb{x})$ corresponds to the mean vector $\pmb{\mu}$ of a Gaussian distribution whereas the covariance function $k(\pmb{x}, \pmb{x}')$ corresponds to the covariance matrix $\pmb{\Sigma}$. Thus, a Gaussian Process $f \sim \mathcal{GP}\left(m(\pmb{x}), k(\pmb{x}, \pmb{x}')\right)$ is a generalization of a Gaussian distribution over vectors to a distribution over functions. A random function vector $\pmb{\mathrm{f}}$ can be generated by a Gaussian Process through the following procedure:

1. Compute the components $\mu_i$ of the mean vector $\pmb{\mu}$ for each input $\pmb{x}_i$ using the mean function $m(\pmb{x})$
2. Compute the components $\Sigma_{ij}$ of the covariance matrix $\pmb{\Sigma}$ using the covariance function $k(\pmb{x}, \pmb{x}')$
3. A function vector $\pmb{\mathrm{f}} = [f(\pmb{x}_1), \dots, f(\pmb{x}_n)]^T$ can be drawn from the Gaussian distribution $\pmb{\mathrm{f}} \sim \mathcal{N}\left(\pmb{\mu}, \pmb{\Sigma} \right)$

Applying this procedure to regression, means that the resulting function vector $\pmb{\mathrm{f}}$ shall be drawn in a way that a function vector $\pmb{\mathrm{f}}$ is rejected if it does not comply with the training data $\mathcal{D}$. This is achieved by conditioning the distribution on the training data $\mathcal{D}$ yielding the posterior Gaussian Process $f \rvert \mathcal{D} \sim \mathcal{GP}(m_D(\pmb{x}), k_D(\pmb{x},\pmb{x}'))$ for noise-free observations with the posterior mean function $m_D(\pmb{x}) = m(\pmb{x}) + \pmb{\Sigma}(\pmb{X},\pmb{x})^T \pmb{\Sigma}^{-1}(\pmb{\mathrm{f}} - \pmb{\mathrm{m}})$  and the posterior covariance function $k_D(\pmb{x},\pmb{x}')=k(\pmb{x},\pmb{x}') - \pmb{\Sigma}(\pmb{X}, \pmb{x}')$ with $\pmb{\Sigma}(\pmb{X},\pmb{x})$ being a vector of covariances between every training case of $\pmb{X}$ and $\pmb{x}$.

Noisy observations $y(\pmb{x}) = f(\pmb{x}) + \epsilon$ with $\epsilon \sim \mathcal{N}(0,\sigma_n^2)$ can be taken into account with a second Gaussian Process with mean $m$ and covariance function $k$ resulting in $f \sim \mathcal{GP}(m,k)$ and $y \sim \mathcal{GP}(m, k + \sigma_n^2\delta_{ii'})$. The figure illustrates the cases of noisy observations (variance at training points) and of noise-free observationshttps://i.imgur.com/BWvsB7T.png (no variance at training points).

In the Machine Learning perspective, the mean and the covariance function are parametrised by hyperparameters and provide thus a way to include prior knowledge e.g. knowing that the mean function is a second order polynomial. To find the optimal hyperparameters $\pmb{\theta}$, 

1. determine the log marginal likelihood $L= \mathrm{log}(p(\pmb{y} \rvert \pmb{x}, \pmb{\theta}))$,
2. take the first partial derivatives of $L$ w.r.t. the hyperparameters, and
3. apply an optimization algorithm.

It should be noted that a regularization term is not necessary for the log marginal likelihood $L$ because it already contains a complexity penalty term. Also, the tradeoff between data-fit and penalty is performed automatically.

Gaussian Processes provide a very flexible way for finding a suitable regression model. However, they require the high computational complexity $\mathcal{O}(n^3)$ due to the inversion of the covariance matrix. In addition, the generalization of Gaussian Processes to non-Gaussian likelihoods remains complicated.