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Trying simple tree-search techniques for LLM token sampling

Trying simple tree-search techniques for LLM token sampling

At its core, an LLM is a value function.

Given a state (i.e. the current context, or input text), it scores all possible next actions (i.e. tokens).

Therefore, it’s pretty simple to imagine the task of sampling tokens as a state-space exploration problem, where we use a tree data structure to map out the state space and explore it to find high-scoring states.

For LLMs, the most common sampling technique is a naive greedy approach - simply take the next token with the highest score, every time.

Well, that’s not entirely true - there are sampling techniques like top_k, top_p, etc, which are strategies used to probe the LLM down paths that it would not otherwise take if using a greedy approach. top_k will pick the top K scoring tokens, and sample from them using their scores as a probability distribution. top_p will sample from the top N tokens, where N is the smallest amount of tokens that reach a certain probability threshhold, and then pick from that set.

And yet, neither top_k nor top_p explore any further than the very next token. You could say they have “depth” value of 1, since they never look further down the state-space tree than one step.

What are some strategies for exploring further down the tree? Can we explore a bit deeper, and possibly find a future state that has a higher total score? A higher total score across all tokens should imply a better response from the LLM, right?

Beam search is a strategy that is already supported by the Huggingface Transformers library.

Beam search will fire off multiple concurrent traversals down the tree, and when all N traversals reach a terminal state (i.e., the EOS, or end-of-stream token), it selects the beam that resulted in the highest score.

There are some more advanced flavors of beam search, which you can read about here.

There’s one major downside to beam search, however:

It uses far more memory, which is a problem when using consumer GPUs with paltry vram. To put this into perspective, when I use beam search with 3 beams on a 7B Mistral model, quantized to 4bits with AWQ, I’ve seen my VRAM balloon to 18GB (out of the 24GB on my 3090). And this was with only a few hundred tokens!

A Naive Tree Search Approach

There’s an alternative to beam search, which uses almost no extra memory, at the expense of more latency.

The concept is almost exactly the same as beam search, except instead of running the beams concurrently, we have a only single worker exploring the state space. This means we use almost no additional memory (again, at the expense of latency).

The implementation looks like something you’d see out of your traditional programming interview, if the question was: “Given a root node of a tree, find the subtree of length N that has the highest total value”.

The implementation is so simple that I can show almost the entire thing right here:

def _evaluate(self, depth: int, max_depth: int, node: _Node) -> Tuple[float, str]:
    if depth > max_depth:
        return (node.score, node.text)

    # give more weight to later states:
    # modifier = math.log(depth + 2)
    modifier = 1

    # get the mappings of token: value for the top N next tokens
    # this is where we actually get the token scores from the LLM
    next_token_scores = self._get_next_token_scores(node.text)

    max_child_score = -float("inf")
    max_child_sequence = None

    for k, v in next_token_scores.items():
        text = node.text + k
        score = node.score + (modifier * v)
        child = _Node(text, score=score, parent=node)

        (child_best_score, child_best_sequence) = self._evaluate(
            depth + 1, max_depth, child

        if child_best_score > max_child_score:
            max_child_score = child_best_score
            max_child_sequence = child_best_sequence

    return (max_child_score, max_child_sequence)

In this approach, instead of picking the highest-scoring token and calling it a day, we explore the tree with a depth of N (configurable) and find the next N tokens that have the total highest score.

Unlike beam search, this approach uses almost no additional vram. And in my (totally subjective and unscientific) experiments, it produces higher quality output from the LLM.

I’m not sure why tree search approaches like this are not more common in the world of LLM self-hosting, since it’s very straightforward to implement, and the problem of searching a tree is a classic computer science problem with many known strategies and solutions, like the above.


If you’re curious, here are some outputs, all for the exact same input prompt, but using the strategies described above.


The code used to generate these results can be found in my repo here.


sort the list [4, 5, 28, 12, 343, 29, 199, 404, 3, 101, 73] in ascending numeric order. Your answer must only include the sorted list, no additional text.

Note: the model used is openchat3.5, AWQ quantized from TheBloke. The openchat3.5 chat template is used to convert the above prompt into the model’s expected chat format.

Expected result:

[3, 4, 5, 12, 28, 29, 73, 101, 199, 343, 404]

Greedy Search Result

[3, 4, 5, 12, 28, 29, 343, 101, 199, 404, 343]

max vram usage: 4.6GB

answer: wrong ❌

Beam Search (3 beams) Result

[3, 4, 5, 12, 28, 29, 101, 199, 343, 404]

max vram usage: 5.1GB

answer: wrong ❌

Tree search (Depth=3, topK=3) Result

[3, 4, 5, 12, 28, 29, 73, 101, 199, 343, 404]

max vram usage: 4.6GB

answer: correct ✅

The catch

So what’s the catch? Why not always use a naive tree search, if it gives better results and uses less vram?

Well, you’re trading the memory for time, since we only have one worker processing the results at a time.

The “tree search” approach took roughly 26 seconds to generate on my 3090. The beam search took only around 5 seconds.

But, all is not lost. The tree search strategy is something I implemented in a few hours, leaving lots of obvious optimizations on the table. For example, I re-tokenize the full text every time we visit a node, even for text we have seen before. Beam search, on the other hand, is a first-class feature of the Transformers library. I’m sure experts in LLM sampling could implement a tree search like mine with far better performance.

Closing Thoughts

Here is a list of some closing thoughts:

  • Exploring deeper down the tree of tokens may help LLMs handle more complicated tasks, like sorting.
  • The naive approach I show above can be augmented to stop early, after reaching some confidence threshhold. It could also be adjusted to reduce the top_k value as the depth increases, to reduce how much computation is needed while still exploring deep through the state space.
  • Tree-search strategies could probably be implemented in ways that are cache-friendly, reducing the cost of exploration.
  • I have intentionally not touched upon the mysterious “Q*” project that has the crypto-bro-turned-AGI-experts crowd abuzz on Twitter, but it’s not unthinkable that a much smaller model could be trained to guide the exploration of a larger model down promising token paths.
  • Given how simple and well-understood tree searching is, it seems kind of bizarre that the current status quo for LLM sampling is to sample from only the next step.